Daily Papers

Linear Mode Connectivity (LMC) refers to the phenomenon that performance remains consistent for linearly interpolated models in the parameter space. For independently optimized model pairs from different random initializations, achieving LMC is considered crucial for validating the stable success of the non-convex optimization in modern machine learning models and for facilitating practical parameter-based operations such as model merging. While LMC has been achieved for neural networks by considering the permutation invariance of neurons in each hidden layer, its attainment for other models remains an open question. In this paper, we first achieve LMC for soft tree ensembles, which are tree-based differentiable models extensively used in practice. We show the necessity of incorporating two invariances: subtree flip invariance and splitting order invariance, which do not exist in neural networks but are inherent to tree architectures, in addition to permutation invariance of trees. Moreover, we demonstrate that it is even possible to exclude such additional invariances while keeping LMC by designing decision list-based tree architectures, where such invariances do not exist by definition. Our findings indicate the significance of accounting for architecture-specific invariances in achieving LMC.

As computer vision continues to advance and finds widespread applications across various domains, the need for interpretability in deep learning models becomes paramount. Existing methods often resort to post-hoc techniques or prototypes to explain the decision-making process, which can be indirect and lack intrinsic illustration. In this research, we introduce ViTree, a novel approach for fine-grained visual categorization that combines the popular vision transformer as a feature extraction backbone with neural decision trees. By traversing the tree paths, ViTree effectively selects patches from transformer-processed features to highlight informative local regions, thereby refining representations in a step-wise manner. Unlike previous tree-based models that rely on soft distributions or ensembles of paths, ViTree selects a single tree path, offering a clearer and simpler decision-making process. This patch and path selectivity enhances model interpretability of ViTree, enabling better insights into the model's inner workings. Remarkably, extensive experimentation validates that this streamlined approach surpasses various strong competitors and achieves state-of-the-art performance while maintaining exceptional interpretability which is proved by multi-perspective methods. Code can be found at https://github.com/SJTU-DeepVisionLab/ViTree.

Random forests and, more generally, (decision\nobreakdash-)tree ensembles are widely used methods for classification and regression. Recent algorithmic advances allow to compute decision trees that are optimal for various measures such as their size or depth. We are not aware of such research for tree ensembles and aim to contribute to this area. Mainly, we provide two novel algorithms and corresponding lower bounds. First, we are able to carry over and substantially improve on tractability results for decision trees, obtaining a (6delta D S)^S cdot poly-time algorithm, where S is the number of cuts in the tree ensemble, D the largest domain size, and delta is the largest number of features in which two examples differ. To achieve this, we introduce the witness-tree technique which also seems promising for practice. Second, we show that dynamic programming, which has been successful for decision trees, may also be viable for tree ensembles, providing an ell^n cdot poly-time algorithm, where ell is the number of trees and n the number of examples. Finally, we compare the number of cuts necessary to classify training data sets for decision trees and tree ensembles, showing that ensembles may need exponentially fewer cuts for increasing number of trees.

Despite their remarkable effectiveness and broad application, the drivers of success underlying ensembles of trees are still not fully understood. In this paper, we highlight how interpreting tree ensembles as adaptive and self-regularizing smoothers can provide new intuition and deeper insight to this topic. We use this perspective to show that, when studied as smoothers, randomized tree ensembles not only make predictions that are quantifiably more smooth than the predictions of the individual trees they consist of, but also further regulate their smoothness at test-time based on the dissimilarity between testing and training inputs. First, we use this insight to revisit, refine and reconcile two recent explanations of forest success by providing a new way of quantifying the conjectured behaviors of tree ensembles objectively by measuring the effective degree of smoothing they imply. Then, we move beyond existing explanations for the mechanisms by which tree ensembles improve upon individual trees and challenge the popular wisdom that the superior performance of forests should be understood as a consequence of variance reduction alone. We argue that the current high-level dichotomy into bias- and variance-reduction prevalent in statistics is insufficient to understand tree ensembles -- because the prevailing definition of bias does not capture differences in the expressivity of the hypothesis classes formed by trees and forests. Instead, we show that forests can improve upon trees by three distinct mechanisms that are usually implicitly entangled. In particular, we demonstrate that the smoothing effect of ensembling can reduce variance in predictions due to noise in outcome generation, reduce variability in the quality of the learned function given fixed input data and reduce potential bias in learnable functions by enriching the available hypothesis space.

Despite the success of deep learning for text and image data, tree-based ensemble models are still state-of-the-art for machine learning with heterogeneous tabular data. However, there is a significant need for tabular-specific gradient-based methods due to their high flexibility. In this paper, we propose GRANDE, GRAdieNt-Based Decision Tree Ensembles, a novel approach for learning hard, axis-aligned decision tree ensembles using end-to-end gradient descent. GRANDE is based on a dense representation of tree ensembles, which affords to use backpropagation with a straight-through operator to jointly optimize all model parameters. Our method combines axis-aligned splits, which is a useful inductive bias for tabular data, with the flexibility of gradient-based optimization. Furthermore, we introduce an advanced instance-wise weighting that facilitates learning representations for both, simple and complex relations, within a single model. We conducted an extensive evaluation on a predefined benchmark with 19 classification datasets and demonstrate that our method outperforms existing gradient-boosting and deep learning frameworks on most datasets. The method is available under: https://github.com/s-marton/GRANDE

Deep Ensembles (DE) are a prominent approach for achieving excellent performance on key metrics such as accuracy, calibration, uncertainty estimation, and out-of-distribution detection. However, hardware limitations of real-world systems constrain to smaller ensembles and lower-capacity networks, significantly deteriorating their performance and properties. We introduce Packed-Ensembles (PE), a strategy to design and train lightweight structured ensembles by carefully modulating the dimension of their encoding space. We leverage grouped convolutions to parallelize the ensemble into a single shared backbone and forward pass to improve training and inference speeds. PE is designed to operate within the memory limits of a standard neural network. Our extensive research indicates that PE accurately preserves the properties of DE, such as diversity, and performs equally well in terms of accuracy, calibration, out-of-distribution detection, and robustness to distribution shift. We make our code available at https://github.com/ENSTA-U2IS/torch-uncertainty.

Ensembles of independently trained neural networks are a state-of-the-art approach to estimate predictive uncertainty in Deep Learning, and can be interpreted as an approximation of the posterior distribution via a mixture of delta functions. The training of ensembles relies on non-convexity of the loss landscape and random initialization of their individual members, making the resulting posterior approximation uncontrolled. This paper proposes a novel and principled method to tackle this limitation, minimizing an f-divergence between the true posterior and a kernel density estimator (KDE) in a function space. We analyze this objective from a combinatorial point of view, and show that it is submodular with respect to mixture components for any f. Subsequently, we consider the problem of greedy ensemble construction. From the marginal gain on the negative f-divergence, which quantifies an improvement in posterior approximation yielded by adding a new component into the KDE, we derive a novel diversity term for ensemble methods. The performance of our approach is demonstrated on computer vision out-of-distribution detection benchmarks in a range of architectures trained on multiple datasets. The source code of our method is made publicly available at https://github.com/Oulu-IMEDS/greedy_ensembles_training.

Deep ensembles (DE) have been successful in improving model performance by learning diverse members via the stochasticity of random initialization. While recent works have attempted to promote further diversity in DE via hyperparameters or regularizing loss functions, these methods primarily still rely on a stochastic approach to explore the hypothesis space. In this work, we present Multi-Symmetry Ensembles (MSE), a framework for constructing diverse ensembles by capturing the multiplicity of hypotheses along symmetry axes, which explore the hypothesis space beyond stochastic perturbations of model weights and hyperparameters. We leverage recent advances in contrastive representation learning to create models that separately capture opposing hypotheses of invariant and equivariant functional classes and present a simple ensembling approach to efficiently combine appropriate hypotheses for a given task. We show that MSE effectively captures the multiplicity of conflicting hypotheses that is often required in large, diverse datasets like ImageNet. As a result of their inherent diversity, MSE improves classification performance, uncertainty quantification, and generalization across a series of transfer tasks.

Automated machine learning (AutoML) systems commonly ensemble models post hoc to improve predictive performance, typically via greedy ensemble selection (GES). However, we believe that GES may not always be optimal, as it performs a simple deterministic greedy search. In this work, we introduce two novel population-based ensemble selection methods, QO-ES and QDO-ES, and compare them to GES. While QO-ES optimises solely for predictive performance, QDO-ES also considers the diversity of ensembles within the population, maintaining a diverse set of well-performing ensembles during optimisation based on ideas of quality diversity optimisation. The methods are evaluated using 71 classification datasets from the AutoML benchmark, demonstrating that QO-ES and QDO-ES often outrank GES, albeit only statistically significant on validation data. Our results further suggest that diversity can be beneficial for post hoc ensembling but also increases the risk of overfitting.

Neural networks are known to produce poor uncertainty estimations, and a variety of approaches have been proposed to remedy this issue. This includes deep ensemble, a simple and effective method that achieves state-of-the-art results for uncertainty-aware learning tasks. In this work, we explore a combinatorial generalization of deep ensemble called deep combinatorial aggregation (DCA). DCA creates multiple instances of network components and aggregates their combinations to produce diversified model proposals and predictions. DCA components can be defined at different levels of granularity. And we discovered that coarse-grain DCAs can outperform deep ensemble for uncertainty-aware learning both in terms of predictive performance and uncertainty estimation. For fine-grain DCAs, we discover that an average parameterization approach named deep combinatorial weight averaging (DCWA) can improve the baseline training. It is on par with stochastic weight averaging (SWA) but does not require any custom training schedule or adaptation of BatchNorm layers. Furthermore, we propose a consistency enforcing loss that helps the training of DCWA and modelwise DCA. We experiment on in-domain, distributional shift, and out-of-distribution image classification tasks, and empirically confirm the effectiveness of DCWA and DCA approaches.

Finetuned LLMs often exhibit poor uncertainty quantification, manifesting as overconfidence, poor calibration, and unreliable prediction results on test data or out-of-distribution samples. One approach commonly used in vision for alleviating this issue is a deep ensemble, which constructs an ensemble by training the same model multiple times using different random initializations. However, there is a huge challenge to ensembling LLMs: the most effective LLMs are very, very large. Keeping a single LLM in memory is already challenging enough: keeping an ensemble of e.g. 5 LLMs in memory is impossible in many settings. To address these issues, we propose an ensemble approach using Low-Rank Adapters (LoRA), a parameter-efficient fine-tuning technique. Critically, these low-rank adapters represent a very small number of parameters, orders of magnitude less than the underlying pre-trained model. Thus, it is possible to construct large ensembles of LoRA adapters with almost the same computational overhead as using the original model. We find that LoRA ensembles, applied on its own or on top of pre-existing regularization techniques, gives consistent improvements in predictive accuracy and uncertainty quantification.

We introduce ensembles within score-based sampling methods to develop gradient-free approximate sampling techniques that leverage the collective dynamics of particle ensembles to compute approximate reverse diffusion drifts. We introduce the underlying methodology, emphasizing its relationship with generative diffusion models and the previously introduced F\"ollmer sampler. We demonstrate the efficacy of ensemble strategies through various examples, ranging from low- to medium-dimensionality sampling problems, including multi-modal and highly non-Gaussian probability distributions, and provide comparisons to traditional methods like NUTS. Our findings highlight the potential of ensemble strategies for modeling complex probability distributions in situations where gradients are unavailable. Finally, we showcase its application in the context of Bayesian inversion problems within the geophysical sciences.

Deep Ensembles are a simple, reliable, and effective method of improving both the predictive performance and uncertainty estimates of deep learning approaches. However, they are widely criticised as being computationally expensive, due to the need to deploy multiple independent models. Recent work has challenged this view, showing that for predictive accuracy, ensembles can be more computationally efficient (at inference) than scaling single models within an architecture family. This is achieved by cascading ensemble members via an early-exit approach. In this work, we investigate extending these efficiency gains to tasks related to uncertainty estimation. As many such tasks, e.g. selective classification, are binary classification, our key novel insight is to only pass samples within a window close to the binary decision boundary to later cascade stages. Experiments on ImageNet-scale data across a number of network architectures and uncertainty tasks show that the proposed window-based early-exit approach is able to achieve a superior uncertainty-computation trade-off compared to scaling single models. For example, a cascaded EfficientNet-B2 ensemble is able to achieve similar coverage at 5% risk as a single EfficientNet-B4 with <30% the number of MACs. We also find that cascades/ensembles give more reliable improvements on OOD data vs scaling models up. Code for this work is available at: https://github.com/Guoxoug/window-early-exit.

Despite remarkable progress achieved, most neural architecture search (NAS) methods focus on searching for one single accurate and robust architecture. To further build models with better generalization capability and performance, model ensemble is usually adopted and performs better than stand-alone models. Inspired by the merits of model ensemble, we propose to search for multiple diverse models simultaneously as an alternative way to find powerful models. Searching for ensembles is non-trivial and has two key challenges: enlarged search space and potentially more complexity for the searched model. In this paper, we propose a one-shot neural ensemble architecture search (NEAS) solution that addresses the two challenges. For the first challenge, we introduce a novel diversity-based metric to guide search space shrinking, considering both the potentiality and diversity of candidate operators. For the second challenge, we enable a new search dimension to learn layer sharing among different models for efficiency purposes. The experiments on ImageNet clearly demonstrate that our solution can improve the supernet's capacity of ranking ensemble architectures, and further lead to better search results. The discovered architectures achieve superior performance compared with state-of-the-arts such as MobileNetV3 and EfficientNet families under aligned settings. Moreover, we evaluate the generalization ability and robustness of our searched architecture on the COCO detection benchmark and achieve a 3.1% improvement on AP compared with MobileNetV3. Codes and models are available at https://github.com/researchmm/NEAS.

Continual learning with an increasing number of classes is a challenging task. The difficulty rises when each example is presented exactly once, which requires the model to learn online. Recent methods with classic parameter optimization procedures have been shown to struggle in such setups or have limitations like non-differentiable components or memory buffers. For this reason, we present the fully differentiable ensemble method that allows us to efficiently train an ensemble of neural networks in the end-to-end regime. The proposed technique achieves SOTA results without a memory buffer and clearly outperforms the reference methods. The conducted experiments have also shown a significant increase in the performance for small ensembles, which demonstrates the capability of obtaining relatively high classification accuracy with a reduced number of classifiers.

Prototype-based methods use interpretable representations to address the black-box nature of deep learning models, in contrast to post-hoc explanation methods that only approximate such models. We propose the Neural Prototype Tree (ProtoTree), an intrinsically interpretable deep learning method for fine-grained image recognition. ProtoTree combines prototype learning with decision trees, and thus results in a globally interpretable model by design. Additionally, ProtoTree can locally explain a single prediction by outlining a decision path through the tree. Each node in our binary tree contains a trainable prototypical part. The presence or absence of this learned prototype in an image determines the routing through a node. Decision making is therefore similar to human reasoning: Does the bird have a red throat? And an elongated beak? Then it's a hummingbird! We tune the accuracy-interpretability trade-off using ensemble methods, pruning and binarizing. We apply pruning without sacrificing accuracy, resulting in a small tree with only 8 learned prototypes along a path to classify a bird from 200 species. An ensemble of 5 ProtoTrees achieves competitive accuracy on the CUB-200- 2011 and Stanford Cars data sets. Code is available at https://github.com/M-Nauta/ProtoTree

Automating machine learning has achieved remarkable technological developments in recent years, and building an automated machine learning pipeline is now an essential task. The model ensemble is the technique of combining multiple models to get a better and more robust model. However, existing automated machine learning tends to be simplistic in handling the model ensemble, where the ensemble strategy is fixed, such as stacked generalization. There have been many techniques on different ensemble methods, especially ensemble selection, and the fixed ensemble strategy limits the upper limit of the model's performance. In this article, we present a novel framework for automated machine learning. Our framework incorporates advances in dynamic ensemble selection, and to our best knowledge, our approach is the first in the field of AutoML to search and optimize ensemble strategies. In the comparison experiments, our method outperforms the state-of-the-art automated machine learning frameworks with the same CPU time in 42 classification datasets from the OpenML platform. Ablation experiments on our framework validate the effectiveness of our proposed method.

Deep Ensembles (DEs) demonstrate improved accuracy, calibration and robustness to perturbations over single neural networks partly due to their functional diversity. Particle-based variational inference (ParVI) methods enhance diversity by formalizing a repulsion term based on a network similarity kernel. However, weight-space repulsion is inefficient due to over-parameterization, while direct function-space repulsion has been found to produce little improvement over DEs. To sidestep these difficulties, we propose First-order Repulsive Deep Ensemble (FoRDE), an ensemble learning method based on ParVI, which performs repulsion in the space of first-order input gradients. As input gradients uniquely characterize a function up to translation and are much smaller in dimension than the weights, this method guarantees that ensemble members are functionally different. Intuitively, diversifying the input gradients encourages each network to learn different features, which is expected to improve the robustness of an ensemble. Experiments on image classification datasets and transfer learning tasks show that FoRDE significantly outperforms the gold-standard DEs and other ensemble methods in accuracy and calibration under covariate shift due to input perturbations.

Deep neural networks have proved to be a very effective way to perform classification tasks. They excel when the input data is high dimensional, the relationship between the input and the output is complicated, and the number of labeled training examples is large. But it is hard to explain why a learned network makes a particular classification decision on a particular test case. This is due to their reliance on distributed hierarchical representations. If we could take the knowledge acquired by the neural net and express the same knowledge in a model that relies on hierarchical decisions instead, explaining a particular decision would be much easier. We describe a way of using a trained neural net to create a type of soft decision tree that generalizes better than one learned directly from the training data.

Training multiple tasks jointly in one deep network yields reduced latency during inference and better performance over the single-task counterpart by sharing certain layers of a network. However, over-sharing a network could erroneously enforce over-generalization, causing negative knowledge transfer across tasks. Prior works rely on human intuition or pre-computed task relatedness scores for ad hoc branching structures. They provide sub-optimal end results and often require huge efforts for the trial-and-error process. In this work, we present an automated multi-task learning algorithm that learns where to share or branch within a network, designing an effective network topology that is directly optimized for multiple objectives across tasks. Specifically, we propose a novel tree-structured design space that casts a tree branching operation as a gumbel-softmax sampling procedure. This enables differentiable network splitting that is end-to-end trainable. We validate the proposed method on controlled synthetic data, CelebA, and Taskonomy.

Model selection is a strategy aimed at creating accurate and robust models. A key challenge in designing these algorithms is identifying the optimal model for classifying any particular input sample. This paper addresses this challenge and proposes a novel framework for differentiable model selection integrating machine learning and combinatorial optimization. The framework is tailored for ensemble learning, a strategy that combines the outputs of individually pre-trained models, and learns to select appropriate ensemble members for a particular input sample by transforming the ensemble learning task into a differentiable selection program trained end-to-end within the ensemble learning model. Tested on various tasks, the proposed framework demonstrates its versatility and effectiveness, outperforming conventional and advanced consensus rules across a variety of settings and learning tasks.

It is impossible today to pretend that the practice of machine learning is compatible with the idea that training and testing data follow the same distribution. Several authors have recently used ensemble techniques to show how scenarios involving multiple data distributions are best served by representations that are both richer than those obtained by regularizing for the best in-distribution performance, and richer than those obtained under the influence of the implicit sparsity bias of common stochastic gradient procedures. This contribution investigates the use of very high dropout rates instead of ensembles to obtain such rich representations. Although training a deep network from scratch using such dropout rates is virtually impossible, fine-tuning a large pre-trained model under such conditions is not only possible but also achieves out-of-distribution performances that exceed those of both ensembles and weight averaging methods such as model soups. This result has practical significance because the importance of the fine-tuning scenario has considerably grown in recent years. This result also provides interesting insights on the nature of rich representations and on the intrinsically linear nature of fine-tuning a large network using a comparatively small dataset.

A key element in solving real-life data science problems is selecting the types of models to use. Tree ensemble models (such as XGBoost) are usually recommended for classification and regression problems with tabular data. However, several deep learning models for tabular data have recently been proposed, claiming to outperform XGBoost for some use cases. This paper explores whether these deep models should be a recommended option for tabular data by rigorously comparing the new deep models to XGBoost on various datasets. In addition to systematically comparing their performance, we consider the tuning and computation they require. Our study shows that XGBoost outperforms these deep models across the datasets, including the datasets used in the papers that proposed the deep models. We also demonstrate that XGBoost requires much less tuning. On the positive side, we show that an ensemble of deep models and XGBoost performs better on these datasets than XGBoost alone.

Ensemble methods enhance Large Language Models (LLMs) by combining multiple models but suffer from high computational costs. In this paper, we introduce Speculative Ensemble, a novel framework that accelerates LLM ensembles without sacrificing performance, inspired by Speculative Decoding-where a small proposal model generates tokens sequentially, and a larger target model verifies them in parallel. Our approach builds on two key insights: (1) the verification distribution can be the ensemble distribution of both the proposal and target models, and (2) alternating each model as the proposer and verifier can further enhance efficiency. We generalize this method to ensembles with n models and theoretically prove that SE is never slower than a standard ensemble, typically achieving faster speed. Extensive experiments demonstrate speed improvements of 1.11x-2.23x over standard ensemble techniques without compromising generation quality. Our code is available at https://github.com/Kamichanw/Speculative-Ensemble/

Robust point cloud classification is crucial for real-world applications, as consumer-type 3D sensors often yield partial and noisy data, degraded by various artifacts. In this work we propose a general ensemble framework, based on partial point cloud sampling. Each ensemble member is exposed to only partial input data. Three sampling strategies are used jointly, two local ones, based on patches and curves, and a global one of random sampling. We demonstrate the robustness of our method to various local and global degradations. We show that our framework significantly improves the robustness of top classification netowrks by a large margin. Our experimental setting uses the recently introduced ModelNet-C database by Ren et al.[24], where we reach SOTA both on unaugmented and on augmented data. Our unaugmented mean Corruption Error (mCE) is 0.64 (current SOTA is 0.86) and 0.50 for augmented data (current SOTA is 0.57). We analyze and explain these remarkable results through diversity analysis. Our code is available at: https://github.com/yossilevii100/EPiC

Decision trees are renowned for their interpretability capability to achieve high predictive performance, especially on tabular data. Traditionally, they are constructed through recursive algorithms, where they partition the data at every node in a tree. However, identifying the best partition is challenging, as decision trees optimized for local segments may not bring global generalization. To address this, we introduce MetaTree, which trains a transformer-based model on filtered outputs from classical algorithms to produce strong decision trees for classification. Specifically, we fit both greedy decision trees and optimized decision trees on a large number of datasets. We then train MetaTree to produce the trees that achieve strong generalization performance. This training enables MetaTree to not only emulate these algorithms, but also to intelligently adapt its strategy according to the context, thereby achieving superior generalization performance.

The Combined Algorithm Selection and Hyperparameters optimization (CASH) problem is one of the fundamental problems in Automated Machine Learning (AutoML). Motivated by the success of ensemble learning, recent AutoML systems build post-hoc ensembles to output the final predictions instead of using the best single learner. However, while most CASH methods focus on searching for a single learner with the best performance, they neglect the diversity among base learners (i.e., they may suggest similar configurations to previously evaluated ones), which is also a crucial consideration when building an ensemble. To tackle this issue and further enhance the ensemble performance, we propose DivBO, a diversity-aware framework to inject explicit search of diversity into the CASH problems. In the framework, we propose to use a diversity surrogate to predict the pair-wise diversity of two unseen configurations. Furthermore, we introduce a temporary pool and a weighted acquisition function to guide the search of both performance and diversity based on Bayesian optimization. Empirical results on 15 public datasets show that DivBO achieves the best average ranks (1.82 and 1.73) on both validation and test errors among 10 compared methods, including post-hoc designs in recent AutoML systems and state-of-the-art baselines for ensemble learning on CASH problems.

More and more processes governing our lives use in some part an automatic decision step, where -- based on a feature vector derived from an applicant -- an algorithm has the decision power over the final outcome. Here we present a simple idea which gives some of the power back to the applicant by providing her with alternatives which would make the decision algorithm decide differently. It is based on a formalization reminiscent of methods used for evasion attacks, and consists in enumerating the subspaces where the classifiers decides the desired output. This has been implemented for the specific case of decision forests (ensemble methods based on decision trees), mapping the problem to an iterative version of enumerating k-cliques.

Federated learning has emerged as a promising distributed learning paradigm that facilitates collaborative learning among multiple parties without transferring raw data. However, most existing federated learning studies focus on either horizontal or vertical data settings, where the data of different parties are assumed to be from the same feature or sample space. In practice, a common scenario is the hybrid data setting, where data from different parties may differ both in the features and samples. To address this, we propose HybridTree, a novel federated learning approach that enables federated tree learning on hybrid data. We observe the existence of consistent split rules in trees. With the help of these split rules, we theoretically show that the knowledge of parties can be incorporated into the lower layers of a tree. Based on our theoretical analysis, we propose a layer-level solution that does not need frequent communication traffic to train a tree. Our experiments demonstrate that HybridTree can achieve comparable accuracy to the centralized setting with low computational and communication overhead. HybridTree can achieve up to 8 times speedup compared with the other baselines.

A very simple way to improve the performance of almost any machine learning algorithm is to train many different models on the same data and then to average their predictions. Unfortunately, making predictions using a whole ensemble of models is cumbersome and may be too computationally expensive to allow deployment to a large number of users, especially if the individual models are large neural nets. Caruana and his collaborators have shown that it is possible to compress the knowledge in an ensemble into a single model which is much easier to deploy and we develop this approach further using a different compression technique. We achieve some surprising results on MNIST and we show that we can significantly improve the acoustic model of a heavily used commercial system by distilling the knowledge in an ensemble of models into a single model. We also introduce a new type of ensemble composed of one or more full models and many specialist models which learn to distinguish fine-grained classes that the full models confuse. Unlike a mixture of experts, these specialist models can be trained rapidly and in parallel.

The Mini-SiTian (MST) project is a pathfinder for China's next-generation large-scale time-domain survey, SiTian, aimed at discovering variable stars, transients, and explosive events. MST generates hundreds of thousands of transient alerts every night, approximately 99\% of which are false alarms, posing a significant challenge to its scientific goals. To mitigate the impact of false positives, we propose a deep learning-based solution and systematically evaluate thirteen convolutional neural networks. The results show that ResNet achieves exceptional specificity (99.70\%), EfficientNet achieves the highest recall rate (98.68\%), and DenseNet provides balanced performance with a recall rate of 94.55\% and specificity of 98.66\%. Leveraging these complementary strengths, we developed a bagging-based ensemble classifier that integrates ResNet18, DenseNet121, and EfficientNet\_B0 using a soft voting strategy. This classifier achieved the best AUC value (0.9961) among all models, with a recall rate of 95.37\% and specificity of 99.25\%. It has now been successfully deployed in the MST real-time data processing pipeline. Validation using 5,000 practically processed samples with a classification threshold of 0.798 showed that the classifier achieved 88.31\% accuracy, 91.89\% recall rate, and 99.82\% specificity, confirming its effectiveness and robustness under real application conditions.

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

Ensemble forecasting is crucial for improving weather predictions, especially for forecasts of extreme events. Constructing an ensemble prediction system (EPS) based on conventional NWP models is highly computationally expensive. ML models have emerged as valuable tools for deterministic weather forecasts, providing forecasts with significantly reduced computational requirements and even surpassing the forecast performance of traditional NWP models. However, challenges arise when applying ML models to ensemble forecasting. Recent ML models, such as GenCast and SEEDS model, rely on the ERA5 EDA or operational NWP ensemble members for forecast generation. Their spatial resolution is also considered too coarse for many applications. To overcome these limitations, we introduce FuXi-ENS, an advanced ML model designed to deliver 6-hourly global ensemble weather forecasts up to 15 days. This model runs at a significantly increased spatial resolution of 0.25\textdegree, incorporating 5 atmospheric variables at 13 pressure levels, along with 13 surface variables. By leveraging the inherent probabilistic nature of Variational AutoEncoder (VAE), FuXi-ENS optimizes a loss function that combines the CRPS and the KL divergence between the predicted and target distribution, facilitating the incorporation of flow-dependent perturbations in both initial conditions and forecast. This innovative approach makes FuXi-ENS an advancement over the traditional ones that use L1 loss combined with the KL loss in standard VAE models for ensemble weather forecasting. Results demonstrate that FuXi-ENS outperforms ensemble forecasts from the ECMWF, a world leading NWP model, in the CRPS of 98.1% of 360 variable and forecast lead time combinations. This achievement underscores the potential of the FuXi-ENS model to enhance ensemble weather forecasts, offering a promising direction for further development in this field.

The ability of an architecture to realize permutations is quite fundamental. For example, Large Language Models need to be able to correctly copy (and perhaps rearrange) parts of the input prompt into the output. Classical universal approximation theorems guarantee the existence of parameter configurations that solve this task but offer no insights into whether gradient-based algorithms can find them. In this paper, we address this gap by focusing on two-layer fully connected feed-forward neural networks and the task of learning permutations on nonzero binary inputs. We show that in the infinite width Neural Tangent Kernel (NTK) regime, an ensemble of such networks independently trained with gradient descent on only the k standard basis vectors out of 2^k - 1 possible inputs successfully learns any fixed permutation of length k with arbitrarily high probability. By analyzing the exact training dynamics, we prove that the network's output converges to a Gaussian process whose mean captures the ground truth permutation via sign-based features. We then demonstrate how averaging these runs (an "ensemble" method) and applying a simple rounding step yields an arbitrarily accurate prediction on any possible input unseen during training. Notably, the number of models needed to achieve exact learning with high probability (which we refer to as ensemble complexity) exhibits a linearithmic dependence on the input size k for a single test input and a quadratic dependence when considering all test inputs simultaneously.

Deep neural networks are powerful predictors for a variety of tasks. However, they do not capture uncertainty directly. Using neural network ensembles to quantify uncertainty is competitive with approaches based on Bayesian neural networks while benefiting from better computational scalability. However, building ensembles of neural networks is a challenging task because, in addition to choosing the right neural architecture or hyperparameters for each member of the ensemble, there is an added cost of training each model. We propose AutoDEUQ, an automated approach for generating an ensemble of deep neural networks. Our approach leverages joint neural architecture and hyperparameter search to generate ensembles. We use the law of total variance to decompose the predictive variance of deep ensembles into aleatoric (data) and epistemic (model) uncertainties. We show that AutoDEUQ outperforms probabilistic backpropagation, Monte Carlo dropout, deep ensemble, distribution-free ensembles, and hyper ensemble methods on a number of regression benchmarks.

Given the generational gap in available hardware between lay practitioners and the most endowed institutions, LLMs are becoming increasingly inaccessible as they grow in size. Whilst many approaches have been proposed to compress LLMs to make their resource consumption manageable, these methods themselves tend to be resource intensive, putting them out of the reach of the very user groups they target. In this work, we explore the problem of structured pruning of LLMs using only forward passes. We seek to empower practitioners to prune models so large that their available hardware has just enough memory to run inference. We develop Bonsai, a gradient-free, perturbative pruning method capable of delivering small, fast, and accurate pruned models. We observe that Bonsai outputs pruned models that (i) outperform those generated by more expensive gradient-based structured pruning methods, and (ii) are twice as fast (with comparable accuracy) as those generated by semi-structured pruning methods requiring comparable resources as Bonsai. We also leverage Bonsai to produce a new sub-2B model using a single A6000 that yields state-of-the-art performance on 4/6 tasks on the Huggingface Open LLM leaderboard.

Inspired by Regularized Lottery Ticket Hypothesis (RLTH), which hypothesizes that there exist smooth (non-binary) subnetworks within a dense network that achieve the competitive performance of the dense network, we propose a few-shot class incremental learning (FSCIL) method referred to as Soft-SubNetworks (SoftNet). Our objective is to learn a sequence of sessions incrementally, where each session only includes a few training instances per class while preserving the knowledge of the previously learned ones. SoftNet jointly learns the model weights and adaptive non-binary soft masks at a base training session in which each mask consists of the major and minor subnetwork; the former aims to minimize catastrophic forgetting during training, and the latter aims to avoid overfitting to a few samples in each new training session. We provide comprehensive empirical validations demonstrating that our SoftNet effectively tackles the few-shot incremental learning problem by surpassing the performance of state-of-the-art baselines over benchmark datasets.

Deep learning has achieved impressive performance in many domains, such as computer vision and natural language processing, but its advantage over classical shallow methods on tabular datasets remains questionable. It is especially challenging to surpass the performance of tree-like ensembles, such as XGBoost or Random Forests, on small-sized datasets (less than 1k samples). To tackle this challenge, we introduce HyperTab, a hypernetwork-based approach to solving small sample problems on tabular datasets. By combining the advantages of Random Forests and neural networks, HyperTab generates an ensemble of neural networks, where each target model is specialized to process a specific lower-dimensional view of the data. Since each view plays the role of data augmentation, we virtually increase the number of training samples while keeping the number of trainable parameters unchanged, which prevents model overfitting. We evaluated HyperTab on more than 40 tabular datasets of a varying number of samples and domains of origin, and compared its performance with shallow and deep learning models representing the current state-of-the-art. We show that HyperTab consistently outranks other methods on small data (with a statistically significant difference) and scores comparable to them on larger datasets. We make a python package with the code available to download at https://pypi.org/project/hypertab/

Generalization to out-of-distribution (OOD) data is a critical challenge in machine learning. Ensemble-based methods, like weight space ensembles that interpolate model parameters, have been shown to achieve superior OOD performance. However, the underlying mechanism for their effectiveness remains unclear. In this study, we closely examine WiSE-FT, a popular weight space ensemble method that interpolates between a pre-trained and a fine-tuned model. We observe an unexpected phenomenon, in which WiSE-FT successfully corrects many cases where each individual model makes incorrect predictions, which contributes significantly to its OOD effectiveness. To gain further insights, we conduct theoretical analysis in a multi-class setting with a large number of spurious features. Our analysis predicts the above phenomenon and it further shows that ensemble-based models reduce prediction errors in the OOD settings by utilizing a more diverse set of spurious features. Contrary to the conventional wisdom that focuses on learning invariant features for better OOD performance, our findings suggest that incorporating a large number of diverse spurious features weakens their individual contributions, leading to improved overall OOD generalization performance. Empirically we demonstrate the effectiveness of utilizing diverse spurious features on a MultiColorMNIST dataset, and our experimental results are consistent with the theoretical analysis. Building upon the new theoretical insights into the efficacy of ensemble methods, we further identify an issue of WiSE-FT caused by the overconfidence of fine-tuned models in OOD situations. This overconfidence magnifies the fine-tuned model's incorrect prediction, leading to deteriorated OOD ensemble performance. To remedy this problem, we propose a novel method called BAlaNced averaGing (BANG), which significantly enhances the OOD performance of WiSE-FT.

Diabetic foot ulcers are a common manifestation of lesions on the diabetic foot, a syndrome acquired as a long-term complication of diabetes mellitus. Accompanying neuropathy and vascular damage promote acquisition of pressure injuries and tissue death due to ischaemia. Affected areas are prone to infections, hindering the healing progress. The research at hand investigates an approach on classification of infection and ischaemia, conducted as part of the Diabetic Foot Ulcer Challenge (DFUC) 2021. Different models of the EfficientNet family are utilized in ensembles. An extension strategy for the training data is applied, involving pseudo-labeling for unlabeled images, and extensive generation of synthetic images via pix2pixHD to cope with severe class imbalances. The resulting extended training dataset features 8.68 times the size of the baseline and shows a real to synthetic image ratio of 1:3. Performances of models and ensembles trained on the baseline and extended training dataset are compared. Synthetic images featured a broad qualitative variety. Results show that models trained on the extended training dataset as well as their ensemble benefit from the large extension. F1-Scores for rare classes receive outstanding boosts, while those for common classes are either not harmed or boosted moderately. A critical discussion concretizes benefits and identifies limitations, suggesting improvements. The work concludes that classification performance of individual models as well as that of ensembles can be boosted utilizing synthetic images. Especially performance for rare classes benefits notably.

Tree boosting is a highly effective and widely used machine learning method. In this paper, we describe a scalable end-to-end tree boosting system called XGBoost, which is used widely by data scientists to achieve state-of-the-art results on many machine learning challenges. We propose a novel sparsity-aware algorithm for sparse data and weighted quantile sketch for approximate tree learning. More importantly, we provide insights on cache access patterns, data compression and sharding to build a scalable tree boosting system. By combining these insights, XGBoost scales beyond billions of examples using far fewer resources than existing systems.

Numerous crucial tasks in real-world decision-making rely on machine learning algorithms with calibrated uncertainty estimates. However, modern methods often yield overconfident and uncalibrated predictions. Various approaches involve training an ensemble of separate models to quantify the uncertainty related to the model itself, known as epistemic uncertainty. In an explicit implementation, the ensemble approach has high computational cost and high memory requirements. This particular challenge is evident in state-of-the-art neural networks such as transformers, where even a single network is already demanding in terms of compute and memory. Consequently, efforts are made to emulate the ensemble model without actually instantiating separate ensemble members, referred to as implicit ensembling. We introduce LoRA-Ensemble, a parameter-efficient deep ensemble method for self-attention networks, which is based on Low-Rank Adaptation (LoRA). Initially developed for efficient LLM fine-tuning, we extend LoRA to an implicit ensembling approach. By employing a single pre-trained self-attention network with weights shared across all members, we train member-specific low-rank matrices for the attention projections. Our method exhibits superior calibration compared to explicit ensembles and achieves similar or better accuracy across various prediction tasks and datasets.

Deep ensemble is a simple yet powerful way to improve the performance of deep neural networks. Under this motivation, recent works on mode connectivity have shown that parameters of ensembles are connected by low-loss subspaces, and one can efficiently collect ensemble parameters in those subspaces. While this provides a way to efficiently train ensembles, for inference, multiple forward passes should still be executed using all the ensemble parameters, which often becomes a serious bottleneck for real-world deployment. In this work, we propose a novel framework to reduce such costs. Given a low-loss subspace connecting two modes of a neural network, we build an additional neural network that predicts the output of the original neural network evaluated at a certain point in the low-loss subspace. The additional neural network, which we call a "bridge", is a lightweight network that takes minimal features from the original network and predicts outputs for the low-loss subspace without forward passes through the original network. We empirically demonstrate that we can indeed train such bridge networks and significantly reduce inference costs with the help of bridge networks.

We introduce a boosting algorithm to pre-process data for fairness. Starting from an initial fair but inaccurate distribution, our approach shifts towards better data fitting while still ensuring a minimal fairness guarantee. To do so, it learns the sufficient statistics of an exponential family with boosting-compliant convergence. Importantly, we are able to theoretically prove that the learned distribution will have a representation rate and statistical rate data fairness guarantee. Unlike recent optimization based pre-processing methods, our approach can be easily adapted for continuous domain features. Furthermore, when the weak learners are specified to be decision trees, the sufficient statistics of the learned distribution can be examined to provide clues on sources of (un)fairness. Empirical results are present to display the quality of result on real-world data.

We explore diverse representations of speech audio, and their effect on a performance of late fusion ensemble of E-Branchformer models, applied to Automatic Speech Recognition (ASR) task. Although it is generally known that ensemble methods often improve the performance of the system even for speech recognition, it is very interesting to explore how ensembles of complex state-of-the-art models, such as medium-sized and large E-Branchformers, cope in this setting when their base models are trained on diverse representations of the input speech audio. The results are evaluated on four widely-used benchmark datasets: Librispeech, Aishell, Gigaspeech, TEDLIUMv2 and show that improvements of 1% - 14% can still be achieved over the state-of-the-art models trained using comparable techniques on these datasets. A noteworthy observation is that such ensemble offers improvements even with the use of language models, although the gap is closing.

Randomized ensemble classifiers (RECs), where one classifier is randomly selected during inference, have emerged as an attractive alternative to traditional ensembling methods for realizing adversarially robust classifiers with limited compute requirements. However, recent works have shown that existing methods for constructing RECs are more vulnerable than initially claimed, casting major doubts on their efficacy and prompting fundamental questions such as: "When are RECs useful?", "What are their limits?", and "How do we train them?". In this work, we first demystify RECs as we derive fundamental results regarding their theoretical limits, necessary and sufficient conditions for them to be useful, and more. Leveraging this new understanding, we propose a new boosting algorithm (BARRE) for training robust RECs, and empirically demonstrate its effectiveness at defending against strong ell_infty norm-bounded adversaries across various network architectures and datasets. Our code can be found at https://github.com/hsndbk4/BARRE.

Empirical risk minimization (ERM) with a computationally feasible surrogate loss is a widely accepted approach for classification. Notably, the convexity and calibration (CC) properties of a loss function ensure consistency of ERM in maximizing accuracy, thereby offering a wide range of options for surrogate losses. In this article, we propose a novel ensemble method, namely EnsLoss, which extends the ensemble learning concept to combine loss functions within the ERM framework. A key feature of our method is the consideration on preserving the "legitimacy" of the combined losses, i.e., ensuring the CC properties. Specifically, we first transform the CC conditions of losses into loss-derivatives, thereby bypassing the need for explicit loss functions and directly generating calibrated loss-derivatives. Therefore, inspired by Dropout, EnsLoss enables loss ensembles through one training process with doubly stochastic gradient descent (i.e., random batch samples and random calibrated loss-derivatives). We theoretically establish the statistical consistency of our approach and provide insights into its benefits. The numerical effectiveness of EnsLoss compared to fixed loss methods is demonstrated through experiments on a broad range of 14 OpenML tabular datasets and 46 image datasets with various deep learning architectures. Python repository and source code are available on GitHub at https://github.com/statmlben/ensloss.

Parameter-Efficient Fine-Tuning (PEFT) is increasingly recognized as an effective method in speech processing. However, the optimal approach and the placement of PEFT methods remain inconclusive. Our study conducts extensive experiments to compare different PEFT methods and their layer-wise placement adapting Differentiable Architecture Search (DARTS). We also explore the use of ensemble learning to leverage diverse PEFT strategies. The results reveal that DARTS does not outperform the baseline approach, which involves inserting the same PEFT method into all layers of a Self-Supervised Learning (SSL) model. In contrast, an ensemble learning approach, particularly one employing majority voting, demonstrates superior performance. Our statistical evidence indicates that different PEFT methods learn in varied ways. This variation might explain why the synergistic integration of various PEFT methods through ensemble learning can harness their unique learning capabilities more effectively compared to individual layer-wise optimization.

We propose a deep-learning system -- for the SQuAD2.0 task -- that finds, or indicates the lack of, a correct answer to a question in a context paragraph. Our goal is to learn an ensemble of heterogeneous SQuAD2.0 models that, when blended properly, outperforms the best model in the ensemble per se. We created a stacking ensemble that combines top-N predictions from two models, based on ALBERT and RoBERTa, into a multiclass classification task to pick the best answer out of their predictions. We explored various ensemble configurations, input representations, and model architectures. For evaluation, we examined test-set EM and F1 scores; our best-performing ensemble incorporated a CNN-based meta-model and scored 87.117 and 90.306, respectively -- a relative improvement of 0.55% for EM and 0.61% for F1 scores, compared to the baseline performance of the best model in the ensemble, an ALBERT-based model, at 86.644 for EM and 89.760 for F1.

Recent work has shown that models trained to the same objective, and which achieve similar measures of accuracy on consistent test data, may nonetheless behave very differently on individual predictions. This inconsistency is undesirable in high-stakes contexts, such as medical diagnosis and finance. We show that this inconsistent behavior extends beyond predictions to feature attributions, which may likewise have negative implications for the intelligibility of a model, and one's ability to find recourse for subjects. We then introduce selective ensembles to mitigate such inconsistencies by applying hypothesis testing to the predictions of a set of models trained using randomly-selected starting conditions; importantly, selective ensembles can abstain in cases where a consistent outcome cannot be achieved up to a specified confidence level. We prove that that prediction disagreement between selective ensembles is bounded, and empirically demonstrate that selective ensembles achieve consistent predictions and feature attributions while maintaining low abstention rates. On several benchmark datasets, selective ensembles reach zero inconsistently predicted points, with abstention rates as low 1.5%.

We present Synergy Aware Forgetting Ensemble (SAFE), a method to adapt large models on a diverse collection of data while minimizing the expected cost to remove the influence of training samples from the trained model. This process, also known as selective forgetting or unlearning, is often conducted by partitioning a dataset into shards, training fully independent models on each, then ensembling the resulting models. Increasing the number of shards reduces the expected cost to forget but at the same time it increases inference cost and reduces the final accuracy of the model since synergistic information between samples is lost during the independent model training. Rather than treating each shard as independent, SAFE introduces the notion of a shard graph, which allows incorporating limited information from other shards during training, trading off a modest increase in expected forgetting cost with a significant increase in accuracy, all while still attaining complete removal of residual influence after forgetting. SAFE uses a lightweight system of adapters which can be trained while reusing most of the computations. This allows SAFE to be trained on shards an order-of-magnitude smaller than current state-of-the-art methods (thus reducing the forgetting costs) while also maintaining high accuracy, as we demonstrate empirically on fine-grained computer vision datasets.

Hyperbolic embeddings offer excellent quality with few dimensions when embedding hierarchical data structures like synonym or type hierarchies. Given a tree, we give a combinatorial construction that embeds the tree in hyperbolic space with arbitrarily low distortion without using optimization. On WordNet, our combinatorial embedding obtains a mean-average-precision of 0.989 with only two dimensions, while Nickel et al.'s recent construction obtains 0.87 using 200 dimensions. We provide upper and lower bounds that allow us to characterize the precision-dimensionality tradeoff inherent in any hyperbolic embedding. To embed general metric spaces, we propose a hyperbolic generalization of multidimensional scaling (h-MDS). We show how to perform exact recovery of hyperbolic points from distances, provide a perturbation analysis, and give a recovery result that allows us to reduce dimensionality. The h-MDS approach offers consistently low distortion even with few dimensions across several datasets. Finally, we extract lessons from the algorithms and theory above to design a PyTorch-based implementation that can handle incomplete information and is scalable.

Knowledge of tree species distribution is fundamental to managing forests. New deep learning approaches promise significant accuracy gains for forest mapping, and are becoming a critical tool for mapping multiple tree species at scale. To advance the field, deep learning researchers need large benchmark datasets with high-quality annotations. To this end, we present the PureForest dataset: a large-scale, open, multimodal dataset designed for tree species classification from both Aerial Lidar Scanning (ALS) point clouds and Very High Resolution (VHR) aerial images. Most current public Lidar datasets for tree species classification have low diversity as they only span a small area of a few dozen annotated hectares at most. In contrast, PureForest has 18 tree species grouped into 13 semantic classes, and spans 339 km^2 across 449 distinct monospecific forests, and is to date the largest and most comprehensive Lidar dataset for the identification of tree species. By making PureForest publicly available, we hope to provide a challenging benchmark dataset to support the development of deep learning approaches for tree species identification from Lidar and/or aerial imagery. In this data paper, we describe the annotation workflow, the dataset, the recommended evaluation methodology, and establish a baseline performance from both 3D and 2D modalities.

Long-tailed classification poses a challenge due to its heavy imbalance in class probabilities and tail-sensitivity risks with asymmetric misprediction costs. Recent attempts have used re-balancing loss and ensemble methods, but they are largely heuristic and depend heavily on empirical results, lacking theoretical explanation. Furthermore, existing methods overlook the decision loss, which characterizes different costs associated with tailed classes. This paper presents a general and principled framework from a Bayesian-decision-theory perspective, which unifies existing techniques including re-balancing and ensemble methods, and provides theoretical justifications for their effectiveness. From this perspective, we derive a novel objective based on the integrated risk and a Bayesian deep-ensemble approach to improve the accuracy of all classes, especially the "tail". Besides, our framework allows for task-adaptive decision loss which provides provably optimal decisions in varying task scenarios, along with the capability to quantify uncertainty. Finally, We conduct comprehensive experiments, including standard classification, tail-sensitive classification with a new False Head Rate metric, calibration, and ablation studies. Our framework significantly improves the current SOTA even on large-scale real-world datasets like ImageNet.

It is of great significance to estimate the performance of a given model architecture without training in the application of Neural Architecture Search (NAS) as it may take a lot of time to evaluate the performance of an architecture. In this paper, a novel NAS framework called GP-NAS-ensemble is proposed to predict the performance of a neural network architecture with a small training dataset. We make several improvements on the GP-NAS model to make it share the advantage of ensemble learning methods. Our method ranks second in the CVPR2022 second lightweight NAS challenge performance prediction track.

Probabilistic forecasting is crucial to decision-making under uncertainty about future weather. The dominant approach is to use an ensemble of forecasts to represent and quantify uncertainty in operational numerical weather prediction. However, generating ensembles is computationally costly. In this paper, we propose to generate ensemble forecasts at scale by leveraging recent advances in generative artificial intelligence. Our approach learns a data-driven probabilistic diffusion model from the 5-member ensemble GEFS reforecast dataset. The model can then be sampled efficiently to produce realistic weather forecasts, conditioned on a few members of the operational GEFS forecasting system. The generated ensembles have similar predictive skill as the full GEFS 31-member ensemble, evaluated against ERA5 reanalysis, and emulate well the statistics of large physics-based ensembles. We also apply the same methodology to developing a diffusion model for generative post-processing: the model directly learns to correct biases present in the emulated forecasting system by leveraging reanalysis data as labels during training. Ensembles from this generative post-processing model show greater reliability and accuracy, particularly in extreme event classification. In general, they are more reliable and forecast the probability of extreme weather more accurately than the GEFS operational ensemble. Our models achieve these results at less than 1/10th of the computational cost incurred by the operational GEFS system.

Addressing imbalanced or long-tailed data is a major challenge in visual recognition tasks due to disparities between training and testing distributions and issues with data noise. We propose the Wrapped Cauchy Distributed Angular Softmax (WCDAS), a novel softmax function that incorporates data-wise Gaussian-based kernels into the angular correlation between feature representations and classifier weights, effectively mitigating noise and sparse sampling concerns. The class-wise distribution of angular representation becomes a sum of these kernels. Our theoretical analysis reveals that the wrapped Cauchy distribution excels the Gaussian distribution in approximating mixed distributions. Additionally, WCDAS uses trainable concentration parameters to dynamically adjust the compactness and margin of each class. Empirical results confirm label-aware behavior in these parameters and demonstrate WCDAS's superiority over other state-of-the-art softmax-based methods in handling long-tailed visual recognition across multiple benchmark datasets. The code is public available.

In this work, we aim to develop an MLLM that understands and solves questions by learning to create each intermediate step of the reasoning involved till the final answer. To this end, we propose Collective Monte Carlo Tree Search (CoMCTS), a new learning-to-reason method for MLLMs, which introduces the concept of collective learning into ``tree search'' for effective and efficient reasoning-path searching and learning. The core idea of CoMCTS is to leverage collective knowledge from multiple models to collaboratively conjecture, search and identify effective reasoning paths toward correct answers via four iterative operations including Expansion, Simulation and Error Positioning, Backpropagation, and Selection. Using CoMCTS, we construct Mulberry-260k, a multimodal dataset with a tree of rich, explicit and well-defined reasoning nodes for each question. With Mulberry-260k, we perform collective SFT to train our model, Mulberry, a series of MLLMs with o1-like step-by-step Reasoning and Reflection capabilities. Extensive experiments demonstrate the superiority of our proposed methods on various benchmarks. Code will be available at https://github.com/HJYao00/Mulberry

Training dense LLMs requires enormous amounts of data and centralized compute, which introduces fundamental bottlenecks and ever-growing costs for large models. Several studies aim to reduce this dependency on centralization by reducing the communication overhead of training dense models. Taking this idea of reducing communication overhead to a natural extreme, by training embarrassingly parallelizable ensembles of small independent experts, has been shown to outperform large dense models trained in traditional centralized settings. However, existing studies do not take into account underlying differences amongst data domains and treat them as monolithic, regardless of their underlying complexity, size, or distribution. In this paper, we explore the effects of introducing heterogeneity to these ensembles of domain expert models. Specifically, by allowing models within the ensemble to vary in size--as well as the number of training steps taken depending on the training data's domain--we study the effect heterogeneity has on these ensembles when evaluated against domains included in, and excluded from, the training set. We use the same compute budget to train heterogeneous ensembles and homogeneous baselines for comparison. We show that the heterogeneous ensembles achieve the lowest perplexity scores in 20 out of the 21 data domains used in the evaluation. Our code is available at https://github.com/gensyn-ai/hdee.

For supervised learning with tabular data, decision tree ensembles produced via boosting techniques generally dominate real-world applications involving iid training/test sets. However for graph data where the iid assumption is violated due to structured relations between samples, it remains unclear how to best incorporate this structure within existing boosting pipelines. To this end, we propose a generalized framework for iterating boosting with graph propagation steps that share node/sample information across edges connecting related samples. Unlike previous efforts to integrate graph-based models with boosting, our approach is anchored in a principled meta loss function such that provable convergence can be guaranteed under relatively mild assumptions. Across a variety of non-iid graph datasets with tabular node features, our method achieves comparable or superior performance than both tabular and graph neural network models, as well as existing hybrid strategies that combine the two. Beyond producing better predictive performance than recently proposed graph models, our proposed techniques are easy to implement, computationally more efficient, and enjoy stronger theoretical guarantees (which make our results more reproducible).

Ensembling neural networks is an effective way to increase accuracy, and can often match the performance of individual larger models. This observation poses a natural question: given the choice between a deep ensemble and a single neural network with similar accuracy, is one preferable over the other? Recent work suggests that deep ensembles may offer distinct benefits beyond predictive power: namely, uncertainty quantification and robustness to dataset shift. In this work, we demonstrate limitations to these purported benefits, and show that a single (but larger) neural network can replicate these qualities. First, we show that ensemble diversity, by any metric, does not meaningfully contribute to an ensemble's uncertainty quantification on out-of-distribution (OOD) data, but is instead highly correlated with the relative improvement of a single larger model. Second, we show that the OOD performance afforded by ensembles is strongly determined by their in-distribution (InD) performance, and -- in this sense -- is not indicative of any "effective robustness". While deep ensembles are a practical way to achieve improvements to predictive power, uncertainty quantification, and robustness, our results show that these improvements can be replicated by a (larger) single model.

To improve patient survival and treatment outcomes, early diagnosis of brain tumors is an essential task. It is a difficult task to evaluate the magnetic resonance imaging (MRI) images manually. Thus, there is a need for digital methods for tumor diagnosis with better accuracy. However, it is still a very challenging task in assessing their shape, volume, boundaries, tumor detection, size, segmentation, and classification. In this proposed work, we propose a hybrid ensemble method using Random Forest (RF), K-Nearest Neighbour, and Decision Tree (DT) (KNN-RF-DT) based on Majority Voting Method. It aims to calculate the area of the tumor region and classify brain tumors as benign and malignant. In the beginning, segmentation is done by using Otsu's Threshold method. Feature Extraction is done by using Stationary Wavelet Transform (SWT), Principle Component Analysis (PCA), and Gray Level Co-occurrence Matrix (GLCM), which gives thirteen features for classification. The classification is done by hybrid ensemble classifier (KNN-RF-DT) based on the Majority Voting method. Overall it aimed at improving the performance by traditional classifiers instead of going to deep learning. Traditional classifiers have an advantage over deep learning algorithms because they require small datasets for training and have low computational time complexity, low cost to the users, and can be easily adopted by less skilled people. Overall, our proposed method is tested upon dataset of 2556 images, which are used in 85:15 for training and testing respectively and gives good accuracy of 97.305%.

Categorical variables often appear in datasets for classification and regression tasks, and they need to be encoded into numerical values before training. Since many encoders have been developed and can significantly impact performance, choosing the appropriate encoder for a task becomes a time-consuming yet important practical issue. This study broadly classifies machine learning models into three categories: 1) ATI models that implicitly perform affine transformations on inputs, such as multi-layer perceptron neural network; 2) Tree-based models that are based on decision trees, such as random forest; and 3) the rest, such as kNN. Theoretically, we prove that the one-hot encoder is the best choice for ATI models in the sense that it can mimic any other encoders by learning suitable weights from the data. We also explain why the target encoder and its variants are the most suitable encoders for tree-based models. This study conducted comprehensive computational experiments to evaluate 14 encoders, including one-hot and target encoders, along with eight common machine-learning models on 28 datasets. The computational results agree with our theoretical analysis. The findings in this study shed light on how to select the suitable encoder for data scientists in fields such as fraud detection, disease diagnosis, etc.

We employ random matrix theory to establish consistency of generalized cross validation (GCV) for estimating prediction risks of sketched ridge regression ensembles, enabling efficient and consistent tuning of regularization and sketching parameters. Our results hold for a broad class of asymptotically free sketches under very mild data assumptions. For squared prediction risk, we provide a decomposition into an unsketched equivalent implicit ridge bias and a sketching-based variance, and prove that the risk can be globally optimized by only tuning sketch size in infinite ensembles. For general subquadratic prediction risk functionals, we extend GCV to construct consistent risk estimators, and thereby obtain distributional convergence of the GCV-corrected predictions in Wasserstein-2 metric. This in particular allows construction of prediction intervals with asymptotically correct coverage conditional on the training data. We also propose an "ensemble trick" whereby the risk for unsketched ridge regression can be efficiently estimated via GCV using small sketched ridge ensembles. We empirically validate our theoretical results using both synthetic and real large-scale datasets with practical sketches including CountSketch and subsampled randomized discrete cosine transforms.

Fairness, especially group fairness, is an important consideration in the context of machine learning systems. The most commonly adopted group fairness-enhancing techniques are in-processing methods that rely on a mixture of a fairness objective (e.g., demographic parity) and a task-specific objective (e.g., cross-entropy) during the training process. However, when data arrives in an online fashion -- one instance at a time -- optimizing such fairness objectives poses several challenges. In particular, group fairness objectives are defined using expectations of predictions across different demographic groups. In the online setting, where the algorithm has access to a single instance at a time, estimating the group fairness objective requires additional storage and significantly more computation (e.g., forward/backward passes) than the task-specific objective at every time step. In this paper, we propose Aranyani, an ensemble of oblique decision trees, to make fair decisions in online settings. The hierarchical tree structure of Aranyani enables parameter isolation and allows us to efficiently compute the fairness gradients using aggregate statistics of previous decisions, eliminating the need for additional storage and forward/backward passes. We also present an efficient framework to train Aranyani and theoretically analyze several of its properties. We conduct empirical evaluations on 5 publicly available benchmarks (including vision and language datasets) to show that Aranyani achieves a better accuracy-fairness trade-off compared to baseline approaches.

Spurious correlations in the data, where multiple cues are predictive of the target labels, often lead to a phenomenon known as simplicity bias, where a model relies on erroneous, easy-to-learn cues while ignoring reliable ones. In this work, we propose an ensemble diversification framework exploiting Diffusion Probabilistic Models (DPMs) for shortcut bias mitigation. We show that at particular training intervals, DPMs can generate images with novel feature combinations, even when trained on images displaying correlated input features. We leverage this crucial property to generate synthetic counterfactuals to increase model diversity via ensemble disagreement. We show that DPM-guided diversification is sufficient to remove dependence on primary shortcut cues, without a need for additional supervised signals. We further empirically quantify its efficacy on several diversification objectives, and finally show improved generalization and diversification performance on par with prior work that relies on auxiliary data collection.

Tangles were originally introduced as a concept to formalize regions of high connectivity in graphs. In recent years, they have also been discovered as a link between structural graph theory and data science: when interpreting similarity in data sets as connectivity between points, finding clusters in the data essentially amounts to finding tangles in the underlying graphs. This paper further explores the potential of tangles in data sets as a means for a formal study of clusters. Real-world data often follow a normal distribution. Accounting for this, we develop a quantitative theory of tangles in data sets drawn from Gaussian mixtures. To this end, we equip the data with a graph structure that models similarity between the points and allows us to apply tangle theory to the data. We provide explicit conditions under which tangles associated with the marginal Gaussian distributions exist asymptotically almost surely. This can be considered as a sufficient formal criterion for the separabability of clusters in the data.

Parameter-efficient fine-tuning methods, represented by LoRA, play an essential role in adapting large-scale pre-trained models to downstream tasks. However, fine-tuning LoRA-series models also faces the risk of overfitting on the training dataset, and yet there's still a lack of theoretical guidance and practical mechanism to control overfitting on LoRA-based PEFT methods. In this paper, we propose a LoRA Dropout mechanism for the LoRA-based methods by introducing random noises to the learnable low-rank matrices and increasing parameter sparsity. We then demonstrate the theoretical mechanism of our LoRA Dropout mechanism from the perspective of sparsity regularization by providing a generalization error bound under this framework. Theoretical results show that appropriate sparsity would help tighten the gap between empirical and generalization risks and thereby control overfitting. Furthermore, based on the LoRA Dropout framework, we introduce a test-time ensemble strategy and provide theoretical evidence demonstrating that the ensemble method can further compress the error bound, and lead to better performance during inference time. Extensive experiments on various NLP tasks provide practical validations of the effectiveness of our LoRA Dropout framework in improving model accuracy and calibration.

Deep ensembles are capable of achieving state-of-the-art results in classification and out-of-distribution (OOD) detection. However, their effectiveness is limited due to the homogeneity of learned patterns within ensembles. To overcome this issue, our study introduces Saliency Diversified Deep Ensemble (SDDE), a novel approach that promotes diversity among ensemble members by leveraging saliency maps. Through incorporating saliency map diversification, our method outperforms conventional ensemble techniques and improves calibration in multiple classification and OOD detection tasks. In particular, the proposed method achieves state-of-the-art OOD detection quality, calibration, and accuracy on multiple benchmarks, including CIFAR10/100 and large-scale ImageNet datasets.

Large Language Models (LLMs) have shown remarkable capabilities across various natural language processing tasks but often struggle to excel uniformly in diverse or complex domains. We propose a novel ensemble method - Diverse Fingerprint Ensemble (DFPE), which leverages the complementary strengths of multiple LLMs to achieve more robust performance. Our approach involves: (1) clustering models based on response "fingerprints" patterns, (2) applying a quantile-based filtering mechanism to remove underperforming models at a per-subject level, and (3) assigning adaptive weights to remaining models based on their subject-wise validation accuracy. In experiments on the Massive Multitask Language Understanding (MMLU) benchmark, DFPE outperforms the best single model by 3% overall accuracy and 5% in discipline-level accuracy. This method increases the robustness and generalization of LLMs and underscores how model selection, diversity preservation, and performance-driven weighting can effectively address challenging, multi-faceted language understanding tasks.

We introduce a simple yet effective distillation framework that is able to boost the vanilla ResNet-50 to 80%+ Top-1 accuracy on ImageNet without tricks. We construct such a framework through analyzing the problems in the existing classification system and simplify the base method ensemble knowledge distillation via discriminators by: (1) adopting the similarity loss and discriminator only on the final outputs and (2) using the average of softmax probabilities from all teacher ensembles as the stronger supervision. Intriguingly, three novel perspectives are presented for distillation: (1) weight decay can be weakened or even completely removed since the soft label also has a regularization effect; (2) using a good initialization for students is critical; and (3) one-hot/hard label is not necessary in the distillation process if the weights are well initialized. We show that such a straight-forward framework can achieve state-of-the-art results without involving any commonly-used techniques, such as architecture modification; outside training data beyond ImageNet; autoaug/randaug; cosine learning rate; mixup/cutmix training; label smoothing; etc. Our method obtains 80.67% top-1 accuracy on ImageNet using a single crop-size of 224x224 with vanilla ResNet-50, outperforming the previous state-of-the-arts by a significant margin under the same network structure. Our result can be regarded as a strong baseline using knowledge distillation, and to our best knowledge, this is also the first method that is able to boost vanilla ResNet-50 to surpass 80% on ImageNet without architecture modification or additional training data. On smaller ResNet-18, our distillation framework consistently improves from 69.76% to 73.19%, which shows tremendous practical values in real-world applications. Our code and models are available at: https://github.com/szq0214/MEAL-V2.

Self-training is a well-known approach for semi-supervised learning. It consists of iteratively assigning pseudo-labels to unlabeled data for which the model is confident and treating them as labeled examples. For neural networks, softmax prediction probabilities are often used as a confidence measure, although they are known to be overconfident, even for wrong predictions. This phenomenon is particularly intensified in the presence of sample selection bias, i.e., when data labeling is subject to some constraint. To address this issue, we propose a novel confidence measure, called T-similarity, built upon the prediction diversity of an ensemble of linear classifiers. We provide the theoretical analysis of our approach by studying stationary points and describing the relationship between the diversity of the individual members and their performance. We empirically demonstrate the benefit of our confidence measure for three different pseudo-labeling policies on classification datasets of various data modalities. The code is available at https://github.com/ambroiseodt/tsim.

We describe PromptBoosting, a query-efficient procedure for building a text classifier from a neural language model (LM) without access to the LM's parameters, gradients, or hidden representations. This form of "black-box" classifier training has become increasingly important as the cost of training and inference in large-scale LMs grows. But existing black-box LM classifier learning approaches are themselves computationally inefficient, typically specializing LMs to the target task by searching in a large space of (discrete or continuous) prompts using zeroth-order optimization methods. Instead of directly optimizing in prompt space, PromptBoosting obtains a small pool of prompts via a gradient-free approach and then constructs a large pool of weak learners by pairing these prompts with different elements of the LM's output distribution. These weak learners are then ensembled using the AdaBoost algorithm. The entire learning process requires only a small number of forward passes and no backward pass. Experiments show that PromptBoosting achieves state-of-the-art performance in multiple black-box few-shot classification tasks, and matches or outperforms full fine-tuning in both few-shot and standard learning paradigms, while training 10x faster than existing black-box methods.

We study the realizability of simplicial complexes with a given pair of integer sequences, representing the node degree distribution and the facet size distribution, respectively. While the s-uniform variant of the problem is NP-complete when s geq 3, we identify two populations of input sequences, most of which can be solved in polynomial time using a recursive algorithm that we contribute. Combining with a sampler for the simplicial configuration model [J.-G. Young et al., Phys. Rev. E 96, 032312 (2017)], we facilitate the efficient sampling of simplicial ensembles from arbitrary degree and size distributions. We find that, contrary to expectations based on dyadic networks, increasing the nodes' degrees reduces the number of loops in simplicial complexes. Our work unveils a fundamental constraint on the degree-size sequences and sheds light on further analysis of higher-order phenomena based on local structures.

We propose Beam Tree Recursive Cell (BT-Cell) - a backpropagation-friendly framework to extend Recursive Neural Networks (RvNNs) with beam search for latent structure induction. We further extend this framework by proposing a relaxation of the hard top-k operators in beam search for better propagation of gradient signals. We evaluate our proposed models in different out-of-distribution splits in both synthetic and realistic data. Our experiments show that BTCell achieves near-perfect performance on several challenging structure-sensitive synthetic tasks like ListOps and logical inference while maintaining comparable performance in realistic data against other RvNN-based models. Additionally, we identify a previously unknown failure case for neural models in generalization to unseen number of arguments in ListOps. The code is available at: https://github.com/JRC1995/BeamTreeRecursiveCells.

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function values and subsets within their respective supersets. However, these approaches tend to overlook the valuable information contained within the superset when utilizing neural networks to model set functions. In this work, we address this oversight by adopting a probabilistic perspective. Our theoretical findings demonstrate that when the target value is conditioned on both the input set and subset, it is essential to incorporate an invariant sufficient statistic of the superset into the subset of interest for effective learning. This ensures that the output value remains invariant to permutations of the subset and its corresponding superset, enabling identification of the specific superset from which the subset originated. Motivated by these insights, we propose a simple yet effective information aggregation module designed to merge the representations of subsets and supersets from a permutation invariance perspective. Comprehensive empirical evaluations across diverse tasks and datasets validate the enhanced efficacy of our approach over conventional methods, underscoring the practicality and potency of our proposed strategies in real-world contexts.

Low-resource speech recognition has been long-suffering from insufficient training data. In this paper, we propose an approach that leverages neighboring languages to improve low-resource scenario performance, founded on the hypothesis that similar linguistic units in neighboring languages exhibit comparable term frequency distributions, which enables us to construct a Huffman tree for performing multilingual hierarchical Softmax decoding. This hierarchical structure enables cross-lingual knowledge sharing among similar tokens, thereby enhancing low-resource training outcomes. Empirical analyses demonstrate that our method is effective in improving the accuracy and efficiency of low-resource speech recognition.

We present a new class of fast polylog-linear algorithms based on the theory of structured matrices (in particular low displacement rank) for integrating tensor fields defined on weighted trees. Several applications of the resulting fast tree-field integrators (FTFIs) are presented, including (a) approximation of graph metrics with tree metrics, (b) graph classification, (c) modeling on meshes, and finally (d) Topological Transformers (TTs) (Choromanski et al., 2022) for images. For Topological Transformers, we propose new relative position encoding (RPE) masking mechanisms with as few as three extra learnable parameters per Transformer layer, leading to 1.0-1.5%+ accuracy gains. Importantly, most of FTFIs are exact methods, thus numerically equivalent to their brute-force counterparts. When applied to graphs with thousands of nodes, those exact algorithms provide 5.7-13x speedups. We also provide an extensive theoretical analysis of our methods.

We consider the two related problems of detecting if an example is misclassified or out-of-distribution. We present a simple baseline that utilizes probabilities from softmax distributions. Correctly classified examples tend to have greater maximum softmax probabilities than erroneously classified and out-of-distribution examples, allowing for their detection. We assess performance by defining several tasks in computer vision, natural language processing, and automatic speech recognition, showing the effectiveness of this baseline across all. We then show the baseline can sometimes be surpassed, demonstrating the room for future research on these underexplored detection tasks.

Convolutional Neural Networks (CNNs) use pooling to decrease the size of activation maps. This process is crucial to increase the receptive fields and to reduce computational requirements of subsequent convolutions. An important feature of the pooling operation is the minimization of information loss, with respect to the initial activation maps, without a significant impact on the computation and memory overhead. To meet these requirements, we propose SoftPool: a fast and efficient method for exponentially weighted activation downsampling. Through experiments across a range of architectures and pooling methods, we demonstrate that SoftPool can retain more information in the reduced activation maps. This refined downsampling leads to improvements in a CNN's classification accuracy. Experiments with pooling layer substitutions on ImageNet1K show an increase in accuracy over both original architectures and other pooling methods. We also test SoftPool on video datasets for action recognition. Again, through the direct replacement of pooling layers, we observe consistent performance improvements while computational loads and memory requirements remain limited.

In this manuscript, we show that any neural network with any activation function can be represented as a decision tree. The representation is equivalence and not an approximation, thus keeping the accuracy of the neural network exactly as is. We believe that this work provides better understanding of neural networks and paves the way to tackle their black-box nature. We share equivalent trees of some neural networks and show that besides providing interpretability, tree representation can also achieve some computational advantages for small networks. The analysis holds both for fully connected and convolutional networks, which may or may not also include skip connections and/or normalizations.

Network pruning techniques, including weight pruning and filter pruning, reveal that most state-of-the-art neural networks can be accelerated without a significant performance drop. This work focuses on filter pruning which enables accelerated inference with any off-the-shelf deep learning library and hardware. We propose the concept of network pruning spaces that parametrize populations of subnetwork architectures. Based on this concept, we explore the structure aspect of subnetworks that result in minimal loss of accuracy in different pruning regimes and arrive at a series of observations by comparing subnetwork distributions. We conjecture through empirical studies that there exists an optimal FLOPs-to-parameter-bucket ratio related to the design of original network in a pruning regime. Statistically, the structure of a winning subnetwork guarantees an approximately optimal ratio in this regime. Upon our conjectures, we further refine the initial pruning space to reduce the cost of searching a good subnetwork architecture. Our experimental results on ImageNet show that the subnetwork we found is superior to those from the state-of-the-art pruning methods under comparable FLOPs.

This review gives an overview of the development of machine learning in geoscience. A thorough analysis of the co-developments of machine learning applications throughout the last 70 years relates the recent enthusiasm for machine learning to developments in geoscience. I explore the shift of kriging towards a mainstream machine learning method and the historic application of neural networks in geoscience, following the general trend of machine learning enthusiasm through the decades. Furthermore, this chapter explores the shift from mathematical fundamentals and knowledge in software development towards skills in model validation, applied statistics, and integrated subject matter expertise. The review is interspersed with code examples to complement the theoretical foundations and illustrate model validation and machine learning explainability for science. The scope of this review includes various shallow machine learning methods, e.g. Decision Trees, Random Forests, Support-Vector Machines, and Gaussian Processes, as well as, deep neural networks, including feed-forward neural networks, convolutional neural networks, recurrent neural networks and generative adversarial networks. Regarding geoscience, the review has a bias towards geophysics but aims to strike a balance with geochemistry, geostatistics, and geology, however excludes remote sensing, as this would exceed the scope. In general, I aim to provide context for the recent enthusiasm surrounding deep learning with respect to research, hardware, and software developments that enable successful application of shallow and deep machine learning in all disciplines of Earth science.

One-shot coreset selection aims to select a representative subset of the training data, given a pruning rate, that can later be used to train future models while retaining high accuracy. State-of-the-art coreset selection methods pick the highest importance examples based on an importance metric and are found to perform well at low pruning rates. However, at high pruning rates, they suffer from a catastrophic accuracy drop, performing worse than even random sampling. This paper explores the reasons behind this accuracy drop both theoretically and empirically. We first propose a novel metric to measure the coverage of a dataset on a specific distribution by extending the classical geometric set cover problem to a distribution cover problem. This metric helps explain why coresets selected by SOTA methods at high pruning rates perform poorly compared to random sampling because of worse data coverage. We then propose a novel one-shot coreset selection method, Coverage-centric Coreset Selection (CCS), that jointly considers overall data coverage upon a distribution as well as the importance of each example. We evaluate CCS on five datasets and show that, at high pruning rates (e.g., 90%), it achieves significantly better accuracy than previous SOTA methods (e.g., at least 19.56% higher on CIFAR10) as well as random selection (e.g., 7.04% higher on CIFAR10) and comparable accuracy at low pruning rates. We make our code publicly available at https://github.com/haizhongzheng/Coverage-centric-coreset-selection.

While the numerous parameters in Large Language Models (LLMs) contribute to their superior performance, this massive scale makes them inefficient and memory-hungry. Thus, they are hard to deploy on commodity hardware, such as one single GPU. Given the memory and power constraints of such devices, model compression methods are widely employed to reduce both the model size and inference latency, which essentially trades off model quality in return for improved efficiency. Thus, optimizing this accuracy-efficiency trade-off is crucial for the LLM deployment on commodity hardware. In this paper, we introduce a new perspective to optimize this trade-off by prompting compressed models. Specifically, we first observe that for certain questions, the generation quality of a compressed LLM can be significantly improved by adding carefully designed hard prompts, though this isn't the case for all questions. Based on this observation, we propose a soft prompt learning method where we expose the compressed model to the prompt learning process, aiming to enhance the performance of prompts. Our experimental analysis suggests our soft prompt strategy greatly improves the performance of the 8x compressed LLaMA-7B model (with a joint 4-bit quantization and 50% weight pruning compression), allowing them to match their uncompressed counterparts on popular benchmarks. Also, we demonstrate that these learned prompts can be transferred across various datasets, tasks, and compression levels. Hence with this transferability, we can stitch the soft prompt to a newly compressed model to improve the test-time accuracy in an ``in-situ'' way.

Large-scale datasets play a vital role in computer vision. But current datasets are annotated blindly without differentiation to samples, making the data collection inefficient and unscalable. The open question is how to build a mega-scale dataset actively. Although advanced active learning algorithms might be the answer, we experimentally found that they are lame in the realistic annotation scenario where out-of-distribution data is extensive. This work thus proposes a novel active learning framework for realistic dataset annotation. Equipped with this framework, we build a high-quality vision dataset -- Bamboo, which consists of 69M image classification annotations with 119K categories and 28M object bounding box annotations with 809 categories. We organize these categories by a hierarchical taxonomy integrated from several knowledge bases. The classification annotations are four times larger than ImageNet22K, and that of detection is three times larger than Object365. Compared to ImageNet22K and Objects365, models pre-trained on Bamboo achieve superior performance among various downstream tasks (6.2% gains on classification and 2.1% gains on detection). We believe our active learning framework and Bamboo are essential for future work.

In the field of decision trees, most previous studies have difficulty ensuring the statistical optimality of a prediction of new data and suffer from overfitting because trees are usually used only to represent prediction functions to be constructed from given data. In contrast, some studies, including this paper, used the trees to represent stochastic data observation processes behind given data. Moreover, they derived the statistically optimal prediction, which is robust against overfitting, based on the Bayesian decision theory by assuming a prior distribution for the trees. However, these studies still have a problem in computing this Bayes optimal prediction because it involves an infeasible summation for all division patterns of a feature space, which is represented by the trees and some parameters. In particular, an open problem is a summation with respect to combinations of division axes, i.e., the assignment of features to inner nodes of the tree. We solve this by a Markov chain Monte Carlo method, whose step size is adaptively tuned according to a posterior distribution for the trees.

We study subsampling-based ridge ensembles in the proportional asymptotics regime, where the feature size grows proportionally with the sample size such that their ratio converges to a constant. By analyzing the squared prediction risk of ridge ensembles as a function of the explicit penalty lambda and the limiting subsample aspect ratio phi_s (the ratio of the feature size to the subsample size), we characterize contours in the (lambda, phi_s)-plane at any achievable risk. As a consequence, we prove that the risk of the optimal full ridgeless ensemble (fitted on all possible subsamples) matches that of the optimal ridge predictor. In addition, we prove strong uniform consistency of generalized cross-validation (GCV) over the subsample sizes for estimating the prediction risk of ridge ensembles. This allows for GCV-based tuning of full ridgeless ensembles without sample splitting and yields a predictor whose risk matches optimal ridge risk.

Inspired by Regularized Lottery Ticket Hypothesis (RLTH), which states that competitive smooth (non-binary) subnetworks exist within a dense network in continual learning tasks, we investigate two proposed architecture-based continual learning methods which sequentially learn and select adaptive binary- (WSN) and non-binary Soft-Subnetworks (SoftNet) for each task. WSN and SoftNet jointly learn the regularized model weights and task-adaptive non-binary masks of subnetworks associated with each task whilst attempting to select a small set of weights to be activated (winning ticket) by reusing weights of the prior subnetworks. Our proposed WSN and SoftNet are inherently immune to catastrophic forgetting as each selected subnetwork model does not infringe upon other subnetworks in Task Incremental Learning (TIL). In TIL, binary masks spawned per winning ticket are encoded into one N-bit binary digit mask, then compressed using Huffman coding for a sub-linear increase in network capacity to the number of tasks. Surprisingly, in the inference step, SoftNet generated by injecting small noises to the backgrounds of acquired WSN (holding the foregrounds of WSN) provides excellent forward transfer power for future tasks in TIL. SoftNet shows its effectiveness over WSN in regularizing parameters to tackle the overfitting, to a few examples in Few-shot Class Incremental Learning (FSCIL).

In ImageNet-condensation, the storage for auxiliary soft labels exceeds that of the condensed dataset by over 30 times. However, are large-scale soft labels necessary for large-scale dataset distillation? In this paper, we first discover that the high within-class similarity in condensed datasets necessitates the use of large-scale soft labels. This high within-class similarity can be attributed to the fact that previous methods use samples from different classes to construct a single batch for batch normalization (BN) matching. To reduce the within-class similarity, we introduce class-wise supervision during the image synthesizing process by batching the samples within classes, instead of across classes. As a result, we can increase within-class diversity and reduce the size of required soft labels. A key benefit of improved image diversity is that soft label compression can be achieved through simple random pruning, eliminating the need for complex rule-based strategies. Experiments validate our discoveries. For example, when condensing ImageNet-1K to 200 images per class, our approach compresses the required soft labels from 113 GB to 2.8 GB (40x compression) with a 2.6% performance gain. Code is available at: https://github.com/he-y/soft-label-pruning-for-dataset-distillation

Generating synthetic data through generative models is gaining interest in the ML community and beyond, promising a future where datasets can be tailored to individual needs. Unfortunately, synthetic data is usually not perfect, resulting in potential errors in downstream tasks. In this work we explore how the generative process affects the downstream ML task. We show that the naive synthetic data approach -- using synthetic data as if it is real -- leads to downstream models and analyses that do not generalize well to real data. As a first step towards better ML in the synthetic data regime, we introduce Deep Generative Ensemble (DGE) -- a framework inspired by Deep Ensembles that aims to implicitly approximate the posterior distribution over the generative process model parameters. DGE improves downstream model training, evaluation, and uncertainty quantification, vastly outperforming the naive approach on average. The largest improvements are achieved for minority classes and low-density regions of the original data, for which the generative uncertainty is largest.

A technique for improving the prediction accuracy of decision trees is proposed. It consists in evaluating the tree's branches in parallel over multiple paths. The technique enables predictions that are more aligned with the ones generated by the nearest neighborhood variant of the deodata algorithms. The technique also enables the hybridization of the decision tree algorithm with the nearest neighborhood variant.

In this paper, we present DendroMap, a novel approach to interactively exploring large-scale image datasets for machine learning (ML). ML practitioners often explore image datasets by generating a grid of images or projecting high-dimensional representations of images into 2-D using dimensionality reduction techniques (e.g., t-SNE). However, neither approach effectively scales to large datasets because images are ineffectively organized and interactions are insufficiently supported. To address these challenges, we develop DendroMap by adapting Treemaps, a well-known visualization technique. DendroMap effectively organizes images by extracting hierarchical cluster structures from high-dimensional representations of images. It enables users to make sense of the overall distributions of datasets and interactively zoom into specific areas of interests at multiple levels of abstraction. Our case studies with widely-used image datasets for deep learning demonstrate that users can discover insights about datasets and trained models by examining the diversity of images, identifying underperforming subgroups, and analyzing classification errors. We conducted a user study that evaluates the effectiveness of DendroMap in grouping and searching tasks by comparing it with a gridified version of t-SNE and found that participants preferred DendroMap. DendroMap is available at https://div-lab.github.io/dendromap/.

Pruning methods have recently grown in popularity as an effective way to reduce the size and computational complexity of deep neural networks. Large numbers of parameters can be removed from trained models with little discernible loss in accuracy after a small number of continued training epochs. However, pruning too many parameters at once often causes an initial steep drop in accuracy which can undermine convergence quality. Iterative pruning approaches mitigate this by gradually removing a small number of parameters over multiple epochs. However, this can still lead to subnetworks that overfit local regions of the loss landscape. We introduce a novel and effective approach to tuning subnetworks through a regularization technique we call Stochastic Subnetwork Annealing. Instead of removing parameters in a discrete manner, we instead represent subnetworks with stochastic masks where each parameter has a probabilistic chance of being included or excluded on any given forward pass. We anneal these probabilities over time such that subnetwork structure slowly evolves as mask values become more deterministic, allowing for a smoother and more robust optimization of subnetworks at high levels of sparsity.

Misclassification detection is an important problem in machine learning, as it allows for the identification of instances where the model's predictions are unreliable. However, conventional uncertainty measures such as Shannon entropy do not provide an effective way to infer the real uncertainty associated with the model's predictions. In this paper, we introduce a novel data-driven measure of uncertainty relative to an observer for misclassification detection. By learning patterns in the distribution of soft-predictions, our uncertainty measure can identify misclassified samples based on the predicted class probabilities. Interestingly, according to the proposed measure, soft-predictions corresponding to misclassified instances can carry a large amount of uncertainty, even though they may have low Shannon entropy. We demonstrate empirical improvements over multiple image classification tasks, outperforming state-of-the-art misclassification detection methods.

Self-alignment is an effective way to reduce the cost of human annotation while ensuring promising model capability. However, most current methods complete the data collection and training steps in a single round, which may overlook the continuously improving ability of self-aligned models. This gives rise to a key query: What if we do multi-time bootstrapping self-alignment? Does this strategy enhance model performance or lead to rapid degradation? In this paper, our pioneering exploration delves into the impact of bootstrapping self-alignment on large language models. Our findings reveal that bootstrapping self-alignment markedly surpasses the single-round approach, by guaranteeing data diversity from in-context learning. To further exploit the capabilities of bootstrapping, we investigate and adjust the training order of data, which yields improved performance of the model. Drawing on these findings, we propose Step-On-Feet Tuning (SOFT) which leverages model's continuously enhanced few-shot ability to boost zero or one-shot performance. Based on easy-to-hard training recipe, we propose SOFT+ which further boost self-alignment's performance. Our experiments demonstrate the efficiency of SOFT (SOFT+) across various classification and generation tasks, highlighting the potential of bootstrapping self-alignment on continually enhancing model alignment performance.

Combining different models is a widely used paradigm in machine learning applications. While the most common approach is to form an ensemble of models and average their individual predictions, this approach is often rendered infeasible by given resource constraints in terms of memory and computation, which grow linearly with the number of models. We present a layer-wise model fusion algorithm for neural networks that utilizes optimal transport to (soft-) align neurons across the models before averaging their associated parameters. We show that this can successfully yield "one-shot" knowledge transfer (i.e, without requiring any retraining) between neural networks trained on heterogeneous non-i.i.d. data. In both i.i.d. and non-i.i.d. settings , we illustrate that our approach significantly outperforms vanilla averaging, as well as how it can serve as an efficient replacement for the ensemble with moderate fine-tuning, for standard convolutional networks (like VGG11), residual networks (like ResNet18), and multi-layer perceptrons on CIFAR10, CIFAR100, and MNIST. Finally, our approach also provides a principled way to combine the parameters of neural networks with different widths, and we explore its application for model compression. The code is available at the following link, https://github.com/sidak/otfusion.

Hierarchical clustering of networks consists in finding a tree of communities, such that lower levels of the hierarchy reveal finer-grained community structures. There are two main classes of algorithms tackling this problem. Divisive (top-down) algorithms recursively partition the nodes into two communities, until a stopping rule indicates that no further split is needed. In contrast, agglomerative (bottom-up) algorithms first identify the smallest community structure and then repeatedly merge the communities using a linkage method. In this article, we establish theoretical guarantees for the recovery of the hierarchical tree and community structure of a Hierarchical Stochastic Block Model by a bottom-up algorithm. We also establish that this bottom-up algorithm attains the information-theoretic threshold for exact recovery at intermediate levels of the hierarchy. Notably, these recovery conditions are less restrictive compared to those existing for top-down algorithms. This shows that bottom-up algorithms extend the feasible region for achieving exact recovery at intermediate levels. Numerical experiments on both synthetic and real data sets confirm the superiority of bottom-up algorithms over top-down algorithms. We also observe that top-down algorithms can produce dendrograms with inversions. These findings contribute to a better understanding of hierarchical clustering techniques and their applications in network analysis.

We develop a novel approach to explain why AdaBoost is a successful classifier. By introducing a measure of the influence of the noise points (ION) in the training data for the binary classification problem, we prove that there is a strong connection between the ION and the test error. We further identify that the ION of AdaBoost decreases as the iteration number or the complexity of the base learners increases. We confirm that it is impossible to obtain a consistent classifier without deep trees as the base learners of AdaBoost in some complicated situations. We apply AdaBoost in portfolio management via empirical studies in the Chinese market, which corroborates our theoretical propositions.

Recent studies have shown that reducing symmetries in neural networks enhances linear mode connectivity between networks without requiring parameter space alignment, leading to improved performance in linearly interpolated neural networks. However, in practical applications, neural network interpolation is rarely used; instead, ensembles of networks are more common. In this paper, we empirically investigate the impact of reducing symmetries on the performance of deep ensembles and Mixture of Experts (MoE) across five datasets. Additionally, to explore deeper linear mode connectivity, we introduce the Mixture of Interpolated Experts (MoIE). Our results show that deep ensembles built on asymmetric neural networks achieve significantly better performance as ensemble size increases compared to their symmetric counterparts. In contrast, our experiments do not provide conclusive evidence on whether reducing symmetries affects both MoE and MoIE architectures.

Despite being the standard loss function to train multi-class neural networks, the log-softmax has two potential limitations. First, it involves computations that scale linearly with the number of output classes, which can restrict the size of problems we are able to tackle with current hardware. Second, it remains unclear how close it matches the task loss such as the top-k error rate or other non-differentiable evaluation metrics which we aim to optimize ultimately. In this paper, we introduce an alternative classification loss function, the Z-loss, which is designed to address these two issues. Unlike the log-softmax, it has the desirable property of belonging to the spherical loss family (Vincent et al., 2015), a class of loss functions for which training can be performed very efficiently with a complexity independent of the number of output classes. We show experimentally that it significantly outperforms the other spherical loss functions previously investigated. Furthermore, we show on a word language modeling task that it also outperforms the log-softmax with respect to certain ranking scores, such as top-k scores, suggesting that the Z-loss has the flexibility to better match the task loss. These qualities thus makes the Z-loss an appealing candidate to train very efficiently large output networks such as word-language models or other extreme classification problems. On the One Billion Word (Chelba et al., 2014) dataset, we are able to train a model with the Z-loss 40 times faster than the log-softmax and more than 4 times faster than the hierarchical softmax.

A novel gradient boosting framework is proposed where shallow neural networks are employed as ``weak learners''. General loss functions are considered under this unified framework with specific examples presented for classification, regression, and learning to rank. A fully corrective step is incorporated to remedy the pitfall of greedy function approximation of classic gradient boosting decision tree. The proposed model rendered outperforming results against state-of-the-art boosting methods in all three tasks on multiple datasets. An ablation study is performed to shed light on the effect of each model components and model hyperparameters.

Constantly discovering novel concepts is crucial in evolving environments. This paper explores the underexplored task of Continual Generalized Category Discovery (C-GCD), which aims to incrementally discover new classes from unlabeled data while maintaining the ability to recognize previously learned classes. Although several settings are proposed to study the C-GCD task, they have limitations that do not reflect real-world scenarios. We thus study a more practical C-GCD setting, which includes more new classes to be discovered over a longer period, without storing samples of past classes. In C-GCD, the model is initially trained on labeled data of known classes, followed by multiple incremental stages where the model is fed with unlabeled data containing both old and new classes. The core challenge involves two conflicting objectives: discover new classes and prevent forgetting old ones. We delve into the conflicts and identify that models are susceptible to prediction bias and hardness bias. To address these issues, we introduce a debiased learning framework, namely Happy, characterized by Hardness-aware prototype sampling and soft entropy regularization. For the prediction bias, we first introduce clustering-guided initialization to provide robust features. In addition, we propose soft entropy regularization to assign appropriate probabilities to new classes, which can significantly enhance the clustering performance of new classes. For the harness bias, we present the hardness-aware prototype sampling, which can effectively reduce the forgetting issue for previously seen classes, especially for difficult classes. Experimental results demonstrate our method proficiently manages the conflicts of C-GCD and achieves remarkable performance across various datasets, e.g., 7.5% overall gains on ImageNet-100. Our code is publicly available at https://github.com/mashijie1028/Happy-CGCD.

Recently, a race towards the simplification of deep networks has begun, showing that it is effectively possible to reduce the size of these models with minimal or no performance loss. However, there is a general lack in understanding why these pruning strategies are effective. In this work, we are going to compare and analyze pruned solutions with two different pruning approaches, one-shot and gradual, showing the higher effectiveness of the latter. In particular, we find that gradual pruning allows access to narrow, well-generalizing minima, which are typically ignored when using one-shot approaches. In this work we also propose PSP-entropy, a measure to understand how a given neuron correlates to some specific learned classes. Interestingly, we observe that the features extracted by iteratively-pruned models are less correlated to specific classes, potentially making these models a better fit in transfer learning approaches.

Recent research suggests that tree search algorithms (e.g. Monte Carlo Tree Search) can dramatically boost LLM performance on complex mathematical reasoning tasks. However, they often require more than 10 times the computational resources of greedy decoding due to wasteful search strategies, making them difficult to be deployed in practical applications. This study introduces a novel guided tree search algorithm with dynamic node selection and node-level exploration budget (maximum number of children) calculation to tackle this issue. By considering the search progress towards the final answer (history) and the guidance from a value network (future) trained without any step-wise annotations, our algorithm iteratively selects the most promising tree node before expanding it within the boundaries of the allocated computational budget. Experiments conducted on the GSM8K and TabMWP datasets demonstrate that our approach not only offers competitive performance but also enjoys significantly lower computational costs compared to baseline methods.

While prompt tuning approaches have achieved competitive performance with high efficiency, we observe that they invariably employ the same initialization process, wherein the soft prompt is either randomly initialized or derived from an existing embedding vocabulary. In contrast to these conventional methods, this study aims to investigate an alternative way to derive soft prompt. Our empirical studies show that the soft prompt typically exhibits a low intrinsic rank characteristic. With such observations, we propose decomposed prompt tuning, a novel approach that utilizes low-rank matrices to initialize the soft prompt. Through the low-rank reparameterization, our method significantly reduces the number of trainable parameters while maintaining effectiveness. Experimental results on the SuperGLUE benchmark in both high-resource and low-resource scenarios demonstrate the effectiveness of the proposed method.

Hyperbolic geometry is gaining traction in machine learning for its effectiveness at capturing hierarchical structures in real-world data. Hyperbolic spaces, where neighborhoods grow exponentially, offer substantial advantages and consistently deliver state-of-the-art results across diverse applications. However, hyperbolic classifiers often grapple with computational challenges. Methods reliant on Riemannian optimization frequently exhibit sluggishness, stemming from the increased computational demands of operations on Riemannian manifolds. In response to these challenges, we present hyperDT, a novel extension of decision tree algorithms into hyperbolic space. Crucially, hyperDT eliminates the need for computationally intensive Riemannian optimization, numerically unstable exponential and logarithmic maps, or pairwise comparisons between points by leveraging inner products to adapt Euclidean decision tree algorithms to hyperbolic space. Our approach is conceptually straightforward and maintains constant-time decision complexity while mitigating the scalability issues inherent in high-dimensional Euclidean spaces. Building upon hyperDT we introduce hyperRF, a hyperbolic random forest model. Extensive benchmarking across diverse datasets underscores the superior performance of these models, providing a swift, precise, accurate, and user-friendly toolkit for hyperbolic data analysis.

Categorical variables are a natural choice for representing discrete structure in the world. However, stochastic neural networks rarely use categorical latent variables due to the inability to backpropagate through samples. In this work, we present an efficient gradient estimator that replaces the non-differentiable sample from a categorical distribution with a differentiable sample from a novel Gumbel-Softmax distribution. This distribution has the essential property that it can be smoothly annealed into a categorical distribution. We show that our Gumbel-Softmax estimator outperforms state-of-the-art gradient estimators on structured output prediction and unsupervised generative modeling tasks with categorical latent variables, and enables large speedups on semi-supervised classification.

Despite the rise to dominance of deep learning in unstructured data domains, tree-based methods such as Random Forests (RF) and Gradient Boosted Decision Trees (GBDT) are still the workhorses for handling discriminative tasks on tabular data. We explore generative extensions of these popular algorithms with a focus on explicitly modeling the data density (up to a normalization constant), thus enabling other applications besides sampling. As our main contribution we propose an energy-based generative boosting algorithm that is analogous to the second order boosting implemented in popular packages like XGBoost. We show that, despite producing a generative model capable of handling inference tasks over any input variable, our proposed algorithm can achieve similar discriminative performance to GBDT on a number of real world tabular datasets, outperforming alternative generative approaches. At the same time, we show that it is also competitive with neural network based models for sampling.

Despite their ubiquity in language generation, it remains unknown why truncation sampling heuristics like nucleus sampling are so effective. We provide a theoretical explanation for the effectiveness of the truncation sampling by proving that truncation methods that discard tokens below some probability threshold (the most common type of truncation) can guarantee that all sampled tokens have nonzero true probability. However, thresholds are a coarse heuristic, and necessarily discard some tokens with nonzero true probability as well. In pursuit of a more precise sampling strategy, we show that we can leverage a known source of model errors, the softmax bottleneck, to prove that certain tokens have nonzero true probability, without relying on a threshold. Based on our findings, we develop an experimental truncation strategy and the present pilot studies demonstrating the promise of this type of algorithm. Our evaluations show that our method outperforms its threshold-based counterparts under automatic and human evaluation metrics for low-entropy (i.e., close to greedy) open-ended text generation. Our theoretical findings and pilot experiments provide both insight into why truncation sampling works, and make progress toward more expressive sampling algorithms that better surface the generative capabilities of large language models.

Despite the growing popularity of explainable and interpretable machine learning, there is still surprisingly limited work on inherently interpretable clustering methods. Recently, there has been a surge of interest in explaining the classic k-means algorithm, leading to efficient algorithms that approximate k-means clusters using axis-aligned decision trees. However, interpretable variants of k-means have limited applicability in practice, where more flexible clustering methods are often needed to obtain useful partitions of the data. In this work, we investigate interpretable kernel clustering, and propose algorithms that construct decision trees to approximate the partitions induced by kernel k-means, a nonlinear extension of k-means. We further build on previous work on explainable k-means and demonstrate how a suitable choice of features allows preserving interpretability without sacrificing approximation guarantees on the interpretable model.

We introduce softpick, a rectified, not sum-to-one, drop-in replacement for softmax in transformer attention mechanisms that eliminates attention sink and massive activations. Our experiments with 340M parameter models demonstrate that softpick maintains performance parity with softmax on standard benchmarks while achieving 0% sink rate. The softpick transformer produces hidden states with significantly lower kurtosis (340 vs 33,510) and creates sparse attention maps (46.97% sparsity). Models using softpick consistently outperform softmax when quantized, with particularly pronounced advantages at lower bit precisions. Our analysis and discussion shows how softpick has the potential to open new possibilities for quantization, low-precision training, sparsity optimization, pruning, and interpretability. Our code is available at https://github.com/zaydzuhri/softpick-attention.

Efficiently capturing the long-range patterns in sequential data sources salient to a given task -- such as classification and generative modeling -- poses a fundamental challenge. Popular approaches in the space tradeoff between the memory burden of brute-force enumeration and comparison, as in transformers, the computational burden of complicated sequential dependencies, as in recurrent neural networks, or the parameter burden of convolutional networks with many or large filters. We instead take inspiration from wavelet-based multiresolution analysis to define a new building block for sequence modeling, which we call a MultiresLayer. The key component of our model is the multiresolution convolution, capturing multiscale trends in the input sequence. Our MultiresConv can be implemented with shared filters across a dilated causal convolution tree. Thus it garners the computational advantages of convolutional networks and the principled theoretical motivation of wavelet decompositions. Our MultiresLayer is straightforward to implement, requires significantly fewer parameters, and maintains at most a O(Nlog N) memory footprint for a length N sequence. Yet, by stacking such layers, our model yields state-of-the-art performance on a number of sequence classification and autoregressive density estimation tasks using CIFAR-10, ListOps, and PTB-XL datasets.

Tabular neural network (NN) has attracted remarkable attentions and its recent advances have gradually narrowed the performance gap with respect to tree-based models on many public datasets. While the mainstreams focus on calibrating NN to fit tabular data, we emphasize the importance of homogeneous embeddings and alternately concentrate on regularizing tabular inputs through supervised pretraining. Specifically, we extend a recent work (DeepTLF) and utilize the structure of pretrained tree ensembles to transform raw variables into a single vector (T2V), or an array of tokens (T2T). Without loss of space efficiency, these binarized embeddings can be consumed by canonical tabular NN with fully-connected or attention-based building blocks. Through quantitative experiments on 88 OpenML datasets with binary classification task, we validated that the proposed tree-regularized representation not only tapers the difference with respect to tree-based models, but also achieves on-par and better performance when compared with advanced NN models. Most importantly, it possesses better robustness and can be easily scaled and generalized as standalone encoder for tabular modality. Codes: https://github.com/milanlx/tree-regularized-embedding.

The recently introduced TabPFN pretrains an In-Context Learning (ICL) transformer on synthetic data to perform tabular data classification. As synthetic data does not share features or labels with real-world data, the underlying mechanism that contributes to the success of this method remains unclear. This study provides an explanation by demonstrating that ICL-transformers acquire the ability to create complex decision boundaries during pretraining. To validate our claim, we develop a novel forest dataset generator which creates datasets that are unrealistic, but have complex decision boundaries. Our experiments confirm the effectiveness of ICL-transformers pretrained on this data. Furthermore, we create TabForestPFN, the ICL-transformer pretrained on both the original TabPFN synthetic dataset generator and our forest dataset generator. By fine-tuning this model, we reach the current state-of-the-art on tabular data classification. Code is available at https://github.com/FelixdenBreejen/TabForestPFN.

The capability of accurately determining code similarity is crucial in many tasks related to software development. For example, it might be essential to identify code duplicates for performing software maintenance. This research introduces a novel ensemble learning approach for code similarity assessment, combining the strengths of multiple unsupervised similarity measures. The key idea is that the strengths of a diverse set of similarity measures can complement each other and mitigate individual weaknesses, leading to improved performance. Preliminary results show that while Transformers-based CodeBERT and its variant GraphCodeBERT are undoubtedly the best option in the presence of abundant training data, in the case of specific small datasets (up to 500 samples), our ensemble achieves similar results, without prejudice to the interpretability of the resulting solution, and with a much lower associated carbon footprint due to training. The source code of this novel approach can be downloaded from https://github.com/jorge-martinez-gil/ensemble-codesim.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

Given thousands of equally accurate machine learning (ML) models, how can users choose among them? A recent ML technique enables domain experts and data scientists to generate a complete Rashomon set for sparse decision trees--a huge set of almost-optimal interpretable ML models. To help ML practitioners identify models with desirable properties from this Rashomon set, we develop TimberTrek, the first interactive visualization system that summarizes thousands of sparse decision trees at scale. Two usage scenarios highlight how TimberTrek can empower users to easily explore, compare, and curate models that align with their domain knowledge and values. Our open-source tool runs directly in users' computational notebooks and web browsers, lowering the barrier to creating more responsible ML models. TimberTrek is available at the following public demo link: https://poloclub.github.io/timbertrek.

Speculative decoding is an inference-acceleration method for large language models (LLMs) where a small language model generates a draft-token sequence which is further verified by the target LLM in parallel. Recent works have advanced this method by establishing a draft-token tree, achieving superior performance over a single-sequence speculative decoding. However, those works independently generate tokens at each level of the tree, not leveraging the tree's entire diversifiability. Besides, their empirical superiority has been shown for fixed length of sequences, implicitly granting more computational resource to LLM for the tree-based methods. None of the existing works has conducted empirical studies with fixed target computational budgets despite its importance to resource-bounded devices. We present Recursive Speculative Decoding (RSD), a novel tree-based method that samples draft tokens without replacement and maximizes the diversity of the tree. During RSD's drafting, the tree is built by either Gumbel-Top-k trick that draws tokens without replacement in parallel or Stochastic Beam Search that samples sequences without replacement while early-truncating unlikely draft sequences and reducing the computational cost of LLM. We empirically evaluate RSD with Llama 2 and OPT models, showing that RSD outperforms the baseline methods, consistently for fixed draft sequence length and in most cases for fixed computational budgets at LLM.

Supervised learning datasets may contain multiple cues that explain the training set equally well, i.e., learning any of them would lead to the correct predictions on the training data. However, many of them can be spurious, i.e., lose their predictive power under a distribution shift and consequently fail to generalize to out-of-distribution (OOD) data. Recently developed "diversification" methods (Lee et al., 2023; Pagliardini et al., 2023) approach this problem by finding multiple diverse hypotheses that rely on different features. This paper aims to study this class of methods and identify the key components contributing to their OOD generalization abilities. We show that (1) diversification methods are highly sensitive to the distribution of the unlabeled data used for diversification and can underperform significantly when away from a method-specific sweet spot. (2) Diversification alone is insufficient for OOD generalization. The choice of the used learning algorithm, e.g., the model's architecture and pretraining, is crucial. In standard experiments (classification on Waterbirds and Office-Home datasets), using the second-best choice leads to an up to 20\% absolute drop in accuracy. (3) The optimal choice of learning algorithm depends on the unlabeled data and vice versa i.e. they are co-dependent. (4) Finally, we show that, in practice, the above pitfalls cannot be alleviated by increasing the number of diverse hypotheses, the major feature of diversification methods. These findings provide a clearer understanding of the critical design factors influencing the OOD generalization abilities of diversification methods. They can guide practitioners in how to use the existing methods best and guide researchers in developing new, better ones.

Selecting an effective training signal for machine learning tasks is difficult: expert annotations are expensive, and crowd-sourced annotations may not be reliable. Recent work has demonstrated that learning from a distribution over labels acquired from crowd annotations can be effective both for performance and uncertainty estimation. However, this has mainly been studied using a limited set of soft-labeling methods in an in-domain setting. Additionally, no one method has been shown to consistently perform well across tasks, making it difficult to know a priori which to choose. To fill these gaps, this paper provides the first large-scale empirical study on learning from crowd labels in the out-of-domain setting, systematically analyzing 8 soft-labeling methods on 4 language and vision tasks. Additionally, we propose to aggregate soft-labels via a simple average in order to achieve consistent performance across tasks. We demonstrate that this yields classifiers with improved predictive uncertainty estimation in most settings while maintaining consistent raw performance compared to learning from individual soft-labeling methods or taking a majority vote of the annotations. We additionally highlight that in regimes with abundant or minimal training data, the selection of soft labeling method is less important, while for highly subjective labels and moderate amounts of training data, aggregation yields significant improvements in uncertainty estimation over individual methods. Code can be found at https://github.com/copenlu/aggregating-crowd-annotations-ood.

Turing machine and decision tree have developed independently for a long time. With the recent development of differentiable models, there is an intersection between them. Neural turing machine(NTM) opens door for the memory network. It use differentiable attention mechanism to read/write external memory bank. Differentiable forest brings differentiable properties to classical decision tree. In this short note, we show the deep connection between these two models. That is: differentiable forest is a special case of NTM. Differentiable forest is actually decision tree based neural turing machine. Based on this deep connection, we propose a response augmented differential forest (RaDF). The controller of RaDF is differentiable forest, the external memory of RaDF are response vectors which would be read/write by leaf nodes.

Classification on long-tailed distributed data is a challenging problem, which suffers from serious class-imbalance and accordingly unpromising performance especially on tail classes. Recently, the ensembling based methods achieve the state-of-the-art performance and show great potential. However, there are two limitations for current methods. First, their predictions are not trustworthy for failure-sensitive applications. This is especially harmful for the tail classes where the wrong predictions is basically frequent. Second, they assign unified numbers of experts to all samples, which is redundant for easy samples with excessive computational cost. To address these issues, we propose a Trustworthy Long-tailed Classification (TLC) method to jointly conduct classification and uncertainty estimation to identify hard samples in a multi-expert framework. Our TLC obtains the evidence-based uncertainty (EvU) and evidence for each expert, and then combines these uncertainties and evidences under the Dempster-Shafer Evidence Theory (DST). Moreover, we propose a dynamic expert engagement to reduce the number of engaged experts for easy samples and achieve efficiency while maintaining promising performances. Finally, we conduct comprehensive experiments on the tasks of classification, tail detection, OOD detection and failure prediction. The experimental results show that the proposed TLC outperforms existing methods and is trustworthy with reliable uncertainty.

Neural network pruning serves as a critical technique for enhancing the efficiency of deep learning models. Unlike unstructured pruning, which only sets specific parameters to zero, structured pruning eliminates entire channels, thus yielding direct computational and storage benefits. However, the diverse patterns for coupling parameters, such as residual connections and group convolutions, the diverse deep learning frameworks, and the various time stages at which pruning can be performed make existing pruning methods less adaptable to different architectures, frameworks, and pruning criteria. To address this, we introduce Structurally Prune Anything (SPA), a versatile structured pruning framework that can prune neural networks with any architecture, from any framework, and at any stage of training. SPA leverages a standardized computational graph and ONNX representation to prune diverse neural network architectures without the need for manual intervention. SPA employs a group-level importance estimation method, which groups dependent computational operators, estimates their importance, and prunes unimportant coupled channels. This enables the transfer of various existing pruning criteria into a structured group style. As a result, SPA supports pruning at any time, either before training, after training with fine-tuning, or after training without fine-tuning. In the context of the latter, we introduce Optimal Brain SPA (OBSPA), an algorithm that achieves state-of-the-art pruning results needing neither fine-tuning nor calibration data. In extensive experiments, SPA shows competitive to state-of-the-art pruning performance across various architectures, from popular frameworks, at different pruning times.

Novel Class Discovery (NCD) is a growing field where we are given during training a labeled set of known classes and an unlabeled set of different classes that must be discovered. In recent years, many methods have been proposed to address this problem, and the field has begun to mature. In this paper, we provide a comprehensive survey of the state-of-the-art NCD methods. We start by formally defining the NCD problem and introducing important notions. We then give an overview of the different families of approaches, organized by the way they transfer knowledge from the labeled set to the unlabeled set. We find that they either learn in two stages, by first extracting knowledge from the labeled data only and then applying it to the unlabeled data, or in one stage by conjointly learning on both sets. For each family, we describe their general principle and detail a few representative methods. Then, we briefly introduce some new related tasks inspired by the increasing number of NCD works. We also present some common tools and techniques used in NCD, such as pseudo labeling, self-supervised learning and contrastive learning. Finally, to help readers unfamiliar with the NCD problem differentiate it from other closely related domains, we summarize some of the closest areas of research and discuss their main differences.

Motivation The genotype assignment problem consists of predicting, from the genotype of an individual, which of a known set of populations it originated from. The problem arises in a variety of contexts, including wildlife forensics, invasive species detection and biodiversity monitoring. Existing approaches perform well under ideal conditions but are sensitive to a variety of common violations of the assumptions they rely on. Results In this article, we introduce Mycorrhiza, a machine learning approach for the genotype assignment problem. Our algorithm makes use of phylogenetic networks to engineer features that encode the evolutionary relationships among samples. Those features are then used as input to a Random Forests classifier. The classification accuracy was assessed on multiple published empirical SNP, microsatellite or consensus sequence datasets with wide ranges of size, geographical distribution and population structure and on simulated datasets. It compared favorably against widely used assessment tests or mixture analysis methods such as STRUCTURE and Admixture, and against another machine-learning based approach using principal component analysis for dimensionality reduction. Mycorrhiza yields particularly significant gains on datasets with a large average fixation index (FST) or deviation from the Hardy-Weinberg equilibrium. Moreover, the phylogenetic network approach estimates mixture proportions with good accuracy.

Sparse mixture of expert architectures (MoEs) scale model capacity without large increases in training or inference costs. Despite their success, MoEs suffer from a number of issues: training instability, token dropping, inability to scale the number of experts, or ineffective finetuning. In this work, we proposeSoft MoE, a fully-differentiable sparse Transformer that addresses these challenges, while maintaining the benefits of MoEs. Soft MoE performs an implicit soft assignment by passing different weighted combinations of all input tokens to each expert. As in other MoE works, experts in Soft MoE only process a subset of the (combined) tokens, enabling larger model capacity at lower inference cost. In the context of visual recognition, Soft MoE greatly outperforms standard Transformers (ViTs) and popular MoE variants (Tokens Choice and Experts Choice). For example, Soft MoE-Base/16 requires 10.5x lower inference cost (5.7x lower wall-clock time) than ViT-Huge/14 while matching its performance after similar training. Soft MoE also scales well: Soft MoE Huge/14 with 128 experts in 16 MoE layers has over 40x more parameters than ViT Huge/14, while inference time cost grows by only 2%, and it performs substantially better.

Real-world data tends to follow a long-tailed distribution, where the class imbalance results in dominance of the head classes during training. In this paper, we propose a frustratingly simple but effective step-wise learning framework to gradually enhance the capability of the model in detecting all categories of long-tailed datasets. Specifically, we build smooth-tail data where the long-tailed distribution of categories decays smoothly to correct the bias towards head classes. We pre-train a model on the whole long-tailed data to preserve discriminability between all categories. We then fine-tune the class-agnostic modules of the pre-trained model on the head class dominant replay data to get a head class expert model with improved decision boundaries from all categories. Finally, we train a unified model on the tail class dominant replay data while transferring knowledge from the head class expert model to ensure accurate detection of all categories. Extensive experiments on long-tailed datasets LVIS v0.5 and LVIS v1.0 demonstrate the superior performance of our method, where we can improve the AP with ResNet-50 backbone from 27.0% to 30.3% AP, and especially for the rare categories from 15.5% to 24.9% AP. Our best model using ResNet-101 backbone can achieve 30.7% AP, which suppresses all existing detectors using the same backbone.

We introduce a novel machine learning model for credit risk by combining tree-boosting with a latent spatio-temporal Gaussian process model accounting for frailty correlation. This allows for modeling non-linearities and interactions among predictor variables in a flexible data-driven manner and for accounting for spatio-temporal variation that is not explained by observable predictor variables. We also show how estimation and prediction can be done in a computationally efficient manner. In an application to a large U.S. mortgage credit risk data set, we find that both predictive default probabilities for individual loans and predictive loan portfolio loss distributions obtained with our novel approach are more accurate compared to conventional independent linear hazard models and also linear spatio-temporal models. Using interpretability tools for machine learning models, we find that the likely reasons for this outperformance are strong interaction and non-linear effects in the predictor variables and the presence of large spatio-temporal frailty effects.

In this paper, we approach the problem of uncertainty quantification in deep learning through a predictive framework, which captures uncertainty in model parameters by specifying our assumptions about the predictive distribution of unseen future data. Under this view, we show that deep ensembling (Lakshminarayanan et al., 2017) is a fundamentally mis-specified model class, since it assumes that future data are supported on existing observations only -- a situation rarely encountered in practice. To address this limitation, we propose MixupMP, a method that constructs a more realistic predictive distribution using popular data augmentation techniques. MixupMP operates as a drop-in replacement for deep ensembles, where each ensemble member is trained on a random simulation from this predictive distribution. Grounded in the recently-proposed framework of Martingale posteriors (Fong et al., 2023), MixupMP returns samples from an implicitly defined Bayesian posterior. Our empirical analysis showcases that MixupMP achieves superior predictive performance and uncertainty quantification on various image classification datasets, when compared with existing Bayesian and non-Bayesian approaches.

This paper presents an innovative approach to enhancing few-shot learning by integrating data augmentation with model fine-tuning in a framework designed to tackle the challenges posed by small-sample data. Recognizing the critical limitations of traditional machine learning models that require large datasets-especially in fields such as drug discovery, target recognition, and malicious traffic detection-this study proposes a novel strategy that leverages Generative Adversarial Networks (GANs) and advanced optimization techniques to improve model performance with limited data. Specifically, the paper addresses the noise and bias issues introduced by data augmentation methods, contrasting them with model-based approaches, such as fine-tuning and metric learning, which rely heavily on related datasets. By combining Markov Chain Monte Carlo (MCMC) sampling and discriminative model ensemble strategies within a GAN framework, the proposed model adjusts generative and discriminative distributions to simulate a broader range of relevant data. Furthermore, it employs MHLoss and a reparameterized GAN ensemble to enhance stability and accelerate convergence, ultimately leading to improved classification performance on small-sample images and structured datasets. Results confirm that the MhERGAN algorithm developed in this research is highly effective for few-shot learning, offering a practical solution that bridges data scarcity with high-performing model adaptability and generalization.

A spanning tree T of graph G is a rho-approximate universal Steiner tree (UST) for root vertex r if, for any subset of vertices S containing r, the cost of the minimal subgraph of T connecting S is within a rho factor of the minimum cost tree connecting S in G. Busch et al. (FOCS 2012) showed that every graph admits 2^{O(log n)}-approximate USTs by showing that USTs are equivalent to strong sparse partition hierarchies (up to poly-logs). Further, they posed poly-logarithmic USTs and strong sparse partition hierarchies as open questions. We settle these open questions by giving polynomial-time algorithms for computing both O(log ^ 7 n)-approximate USTs and poly-logarithmic strong sparse partition hierarchies. For graphs with constant doubling dimension or constant pathwidth we improve this to O(log n)-approximate USTs and O(1) strong sparse partition hierarchies. Our doubling dimension result is tight up to second order terms. We reduce the existence of these objects to the previously studied cluster aggregation problem and what we call dangling nets.

To improve the efficiency and sustainability of learning deep models, we propose CREST, the first scalable framework with rigorous theoretical guarantees to identify the most valuable examples for training non-convex models, particularly deep networks. To guarantee convergence to a stationary point of a non-convex function, CREST models the non-convex loss as a series of quadratic functions and extracts a coreset for each quadratic sub-region. In addition, to ensure faster convergence of stochastic gradient methods such as (mini-batch) SGD, CREST iteratively extracts multiple mini-batch coresets from larger random subsets of training data, to ensure nearly-unbiased gradients with small variances. Finally, to further improve scalability and efficiency, CREST identifies and excludes the examples that are learned from the coreset selection pipeline. Our extensive experiments on several deep networks trained on vision and NLP datasets, including CIFAR-10, CIFAR-100, TinyImageNet, and SNLI, confirm that CREST speeds up training deep networks on very large datasets, by 1.7x to 2.5x with minimum loss in the performance. By analyzing the learning difficulty of the subsets selected by CREST, we show that deep models benefit the most by learning from subsets of increasing difficulty levels.

Analyzing the ever-increasing volume of posts on social media sites such as Facebook and Twitter requires improved information processing methods for profiling authorship. Document classification is central to this task, but the performance of traditional supervised classifiers has degraded as the volume of social media has increased. This paper addresses this problem in the context of gender detection through ensemble classification that employs multi-model deep learning architectures to generate specialized understanding from different feature spaces.

Forest monitoring and education are key to forest protection, education and management, which is an effective way to measure the progress of a country's forest and climate commitments. Due to the lack of a large-scale wild forest monitoring benchmark, the common practice is to train the model on a common outdoor benchmark (e.g., KITTI) and evaluate it on real forest datasets (e.g., CanaTree100). However, there is a large domain gap in this setting, which makes the evaluation and deployment difficult. In this paper, we propose a new photorealistic virtual forest dataset and a multimodal transformer-based algorithm for tree detection and instance segmentation. To the best of our knowledge, it is the first time that a multimodal detection and segmentation algorithm is applied to large-scale forest scenes. We believe that the proposed dataset and method will inspire the simulation, computer vision, education, and forestry communities towards a more comprehensive multi-modal understanding.

Large language models (LLMs) typically employ greedy decoding or low-temperature sampling for reasoning tasks, reflecting a perceived trade-off between diversity and accuracy. We challenge this convention by introducing top-nsigma, a novel sampling method that operates directly on pre-softmax logits by leveraging a statistical threshold. Our key insight is that logits naturally separate into a Gaussian-distributed noisy region and a distinct informative region, enabling efficient token filtering without complex probability manipulations. Unlike existing methods (e.g., top-p, min-p) that inadvertently include more noise tokens at higher temperatures, top-nsigma maintains a stable sampling space regardless of temperature scaling. We also provide a theoretical analysis of top-nsigma to better understand its behavior. The extensive experimental results across four reasoning-focused datasets demonstrate that our method not only outperforms existing sampling approaches but also surpasses greedy decoding, while maintaining consistent performance even at high temperatures.

We present FerKD, a novel efficient knowledge distillation framework that incorporates partial soft-hard label adaptation coupled with a region-calibration mechanism. Our approach stems from the observation and intuition that standard data augmentations, such as RandomResizedCrop, tend to transform inputs into diverse conditions: easy positives, hard positives, or hard negatives. In traditional distillation frameworks, these transformed samples are utilized equally through their predictive probabilities derived from pretrained teacher models. However, merely relying on prediction values from a pretrained teacher, a common practice in prior studies, neglects the reliability of these soft label predictions. To address this, we propose a new scheme that calibrates the less-confident regions to be the context using softened hard groundtruth labels. Our approach involves the processes of hard regions mining + calibration. We demonstrate empirically that this method can dramatically improve the convergence speed and final accuracy. Additionally, we find that a consistent mixing strategy can stabilize the distributions of soft supervision, taking advantage of the soft labels. As a result, we introduce a stabilized SelfMix augmentation that weakens the variation of the mixed images and corresponding soft labels through mixing similar regions within the same image. FerKD is an intuitive and well-designed learning system that eliminates several heuristics and hyperparameters in former FKD solution. More importantly, it achieves remarkable improvement on ImageNet-1K and downstream tasks. For instance, FerKD achieves 81.2% on ImageNet-1K with ResNet-50, outperforming FKD and FunMatch by remarkable margins. Leveraging better pre-trained weights and larger architectures, our finetuned ViT-G14 even achieves 89.9%. Our code is available at https://github.com/szq0214/FKD/tree/main/FerKD.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

Probabilistic graphical models are traditionally known for their successes in generative modeling. In this work, we advocate layered graphical models (LGMs) for probabilistic discriminative learning. To this end, we design LGMs in close analogy to neural networks (NNs), that is, they have deep hierarchical structures and convolutional or local connections between layers. Equipped with tensorized truncated variational inference, our LGMs can be efficiently trained via backpropagation on mainstream deep learning frameworks such as PyTorch. To deal with continuous valued inputs, we use a simple yet effective soft-clamping strategy for efficient inference. Through extensive experiments on image classification over MNIST and FashionMNIST datasets, we demonstrate that LGMs are capable of achieving competitive results comparable to NNs of similar architectures, while preserving transparent probabilistic modeling.

In recent years, significant efforts have been directed toward adapting modern neural network architectures for tabular data. However, despite their larger number of parameters and longer training and inference times, these models often fail to consistently outperform vanilla multilayer perceptron (MLP) neural networks. Moreover, MLP-based ensembles have recently demonstrated superior performance and efficiency compared to advanced deep learning methods. Therefore, rather than focusing on building deeper and more complex deep learning models, we propose investigating whether MLP neural networks can be replaced with more efficient architectures without sacrificing performance. In this paper, we first introduce GG MoE, a mixture-of-experts (MoE) model with a Gumbel-Softmax gating function. We then demonstrate that GG MoE with an embedding layer achieves the highest performance across 38 datasets compared to standard MoE and MLP models. Finally, we show that both MoE and GG MoE utilize significantly fewer parameters than MLPs, making them a promising alternative for scaling and ensemble methods.

We present Simplex Random Features (SimRFs), a new random feature (RF) mechanism for unbiased approximation of the softmax and Gaussian kernels by geometrical correlation of random projection vectors. We prove that SimRFs provide the smallest possible mean square error (MSE) on unbiased estimates of these kernels among the class of weight-independent geometrically-coupled positive random feature (PRF) mechanisms, substantially outperforming the previously most accurate Orthogonal Random Features at no observable extra cost. We present a more computationally expensive SimRFs+ variant, which we prove is asymptotically optimal in the broader family of weight-dependent geometrical coupling schemes (which permit correlations between random vector directions and norms). In extensive empirical studies, we show consistent gains provided by SimRFs in settings including pointwise kernel estimation, nonparametric classification and scalable Transformers.

Quantile regression is a fundamental problem in statistical learning motivated by a need to quantify uncertainty in predictions, or to model a diverse population without being overly reductive. For instance, epidemiological forecasts, cost estimates, and revenue predictions all benefit from being able to quantify the range of possible values accurately. As such, many models have been developed for this problem over many years of research in statistics, machine learning, and related fields. Rather than proposing yet another (new) algorithm for quantile regression we adopt a meta viewpoint: we investigate methods for aggregating any number of conditional quantile models, in order to improve accuracy and robustness. We consider weighted ensembles where weights may vary over not only individual models, but also over quantile levels, and feature values. All of the models we consider in this paper can be fit using modern deep learning toolkits, and hence are widely accessible (from an implementation point of view) and scalable. To improve the accuracy of the predicted quantiles (or equivalently, prediction intervals), we develop tools for ensuring that quantiles remain monotonically ordered, and apply conformal calibration methods. These can be used without any modification of the original library of base models. We also review some basic theory surrounding quantile aggregation and related scoring rules, and contribute a few new results to this literature (for example, the fact that post sorting or post isotonic regression can only improve the weighted interval score). Finally, we provide an extensive suite of empirical comparisons across 34 data sets from two different benchmark repositories.

Vision foundation models (FMs) are accelerating the development of digital pathology algorithms and transforming biomedical research. These models learn, in a self-supervised manner, to represent histological features in highly heterogeneous tiles extracted from whole-slide images (WSIs) of real-world patient samples. The performance of these FMs is significantly influenced by the size, diversity, and balance of the pre-training data. However, data selection has been primarily guided by expert knowledge at the WSI level, focusing on factors such as disease classification and tissue types, while largely overlooking the granular details available at the tile level. In this paper, we investigate the potential of unsupervised automatic data curation at the tile-level, taking into account 350 million tiles. Specifically, we apply hierarchical clustering trees to pre-extracted tile embeddings, allowing us to sample balanced datasets uniformly across the embedding space of the pretrained FM. We further identify these datasets are subject to a trade-off between size and balance, potentially compromising the quality of representations learned by FMs, and propose tailored batch sampling strategies to mitigate this effect. We demonstrate the effectiveness of our method through improved performance on a diverse range of clinically relevant downstream tasks.

Images of the natural world, collected by a variety of cameras, from drones to individual phones, are increasingly abundant sources of biological information. There is an explosion of computational methods and tools, particularly computer vision, for extracting biologically relevant information from images for science and conservation. Yet most of these are bespoke approaches designed for a specific task and are not easily adaptable or extendable to new questions, contexts, and datasets. A vision model for general organismal biology questions on images is of timely need. To approach this, we curate and release TreeOfLife-10M, the largest and most diverse ML-ready dataset of biology images. We then develop BioCLIP, a foundation model for the tree of life, leveraging the unique properties of biology captured by TreeOfLife-10M, namely the abundance and variety of images of plants, animals, and fungi, together with the availability of rich structured biological knowledge. We rigorously benchmark our approach on diverse fine-grained biology classification tasks, and find that BioCLIP consistently and substantially outperforms existing baselines (by 17% to 20% absolute). Intrinsic evaluation reveals that BioCLIP has learned a hierarchical representation conforming to the tree of life, shedding light on its strong generalizability. Our code, models and data will be made available at https://github.com/Imageomics/bioclip.

Few-shot models aim at making predictions using a minimal number of labeled examples from a given task. The main challenge in this area is the one-shot setting where only one element represents each class. We propose HyperShot - the fusion of kernels and hypernetwork paradigm. Compared to reference approaches that apply a gradient-based adjustment of the parameters, our model aims to switch the classification module parameters depending on the task's embedding. In practice, we utilize a hypernetwork, which takes the aggregated information from support data and returns the classifier's parameters handcrafted for the considered problem. Moreover, we introduce the kernel-based representation of the support examples delivered to hypernetwork to create the parameters of the classification module. Consequently, we rely on relations between embeddings of the support examples instead of direct feature values provided by the backbone models. Thanks to this approach, our model can adapt to highly different tasks.

Speculative decoding accelerates inference in large language models (LLMs) by generating draft tokens for target model verification. Current approaches for obtaining draft tokens rely on lightweight draft models or additional model structures to generate draft tokens and retrieve context from databases. Due to the draft model's small size and limited training data, model-based speculative decoding frequently becomes less effective in out-of-domain scenarios. Additionally, the time cost of the drafting phase results in a low upper limit on acceptance length during the verification step, limiting overall efficiency. This paper proposes RASD (Retrieval-Augmented Speculative Decoding), which adopts retrieval methods to enhance model-based speculative decoding. We introduce tree pruning and tree fusion to achieve this. Specifically, we develop a pruning method based on the draft model's probability distribution to construct the optimal retrieval tree. Second, we employ the longest prefix matching algorithm to merge the tree generated by the draft model with the retrieval tree, resulting in a unified tree for verification. Experimental results demonstrate that RASD achieves state-of-the-art inference acceleration across tasks such as DocQA, Summary, Code, and In-Domain QA. Moreover, RASD exhibits strong scalability, seamlessly integrating with various speculative decoding approaches, including both generation-based and retrieval-based methods.

Speculative decoding has been widely used to accelerate autoregressive (AR) text generation. However, its effectiveness in visual AR models remains limited due to token selection ambiguity, where multiple tokens receive similarly low probabilities, reducing acceptance rates. While dynamic tree drafting has been proposed to improve speculative decoding, we show that it fails to mitigate token selection ambiguity, resulting in shallow draft trees and suboptimal acceleration. To address this, we introduce LANTERN++, a novel framework that integrates static tree drafting with a relaxed acceptance condition, allowing drafts to be selected independently of low-confidence predictions. This enables deeper accepted sequences, improving decoding efficiency while preserving image quality. Extensive experiments on state-of-the-art visual AR models demonstrate that LANTERN++ significantly accelerates inference, achieving up to times 2.56 speedup over standard AR decoding while maintaining high image quality.

As machine learning tasks continue to evolve, the trend has been to gather larger datasets and train increasingly larger models. While this has led to advancements in accuracy, it has also escalated computational costs to unsustainable levels. Addressing this, our work aims to strike a delicate balance between computational efficiency and model accuracy, a persisting challenge in the field. We introduce a novel method that employs core subset selection for reweighting, effectively optimizing both computational time and model performance. By focusing on a strategically selected coreset, our approach offers a robust representation, as it efficiently minimizes the influence of outliers. The re-calibrated weights are then mapped back to and propagated across the entire dataset. Our experimental results substantiate the effectiveness of this approach, underscoring its potential as a scalable and precise solution for model training.

This paper proposes a novel approach to hedging portfolios of risky assets when financial markets are affected by financial turmoils. We introduce a completely novel approach to diversification activity not on the level of single assets but on the level of ensemble algorithmic investment strategies (AIS) built based on the prices of these assets. We employ four types of diverse theoretical models (LSTM - Long Short-Term Memory, ARIMA-GARCH - Autoregressive Integrated Moving Average - Generalized Autoregressive Conditional Heteroskedasticity, momentum, and contrarian) to generate price forecasts, which are then used to produce investment signals in single and complex AIS. In such a way, we are able to verify the diversification potential of different types of investment strategies consisting of various assets (energy commodities, precious metals, cryptocurrencies, or soft commodities) in hedging ensemble AIS built for equity indices (S&P 500 index). Empirical data used in this study cover the period between 2004 and 2022. Our main conclusion is that LSTM-based strategies outperform the other models and that the best diversifier for the AIS built for the S&P 500 index is the AIS built for Bitcoin. Finally, we test the LSTM model for a higher frequency of data (1 hour). We conclude that it outperforms the results obtained using daily data.

This paper presents a machine-learning study for solar inverter power regulation in a remote microgrid. Machine learning models for active and reactive power control are respectively trained using an ensemble learning method. Then, unlike conventional schemes that make inferences on a central server in the far-end control center, the proposed scheme deploys the trained models on an embedded edge-computing device near the inverter to reduce the communication delay. Experiments on a real embedded device achieve matched results as on the desktop PC, with about 0.1ms time cost for each inference input.

We study the ability of foundation models to learn representations for classification that are transferable to new, unseen classes. Recent results in the literature show that representations learned by a single classifier over many classes are competitive on few-shot learning problems with representations learned by special-purpose algorithms designed for such problems. In this paper we provide an explanation for this behavior based on the recently observed phenomenon that the features learned by overparameterized classification networks show an interesting clustering property, called neural collapse. We demonstrate both theoretically and empirically that neural collapse generalizes to new samples from the training classes, and -- more importantly -- to new classes as well, allowing foundation models to provide feature maps that work well in transfer learning and, specifically, in the few-shot setting.

With the proliferation of large pre-trained language models (PLMs), fine-tuning all model parameters becomes increasingly inefficient, particularly when dealing with numerous downstream tasks that entail substantial training and storage costs. Several approaches aimed at achieving parameter-efficient fine-tuning (PEFT) have been proposed. Among them, Low-Rank Adaptation (LoRA) stands out as an archetypal method, incorporating trainable rank decomposition matrices into each target module. Nevertheless, LoRA does not consider the varying importance of each layer. To address these challenges, we introduce PRILoRA, which linearly allocates a different rank for each layer, in an increasing manner, and performs pruning throughout the training process, considering both the temporary magnitude of weights and the accumulated statistics of the input to any given layer. We validate the effectiveness of PRILoRA through extensive experiments on eight GLUE benchmarks, setting a new state of the art.

Neural networks are very effective when trained on large datasets for a large number of iterations. However, when they are trained on non-stationary streams of data and in an online fashion, their performance is reduced (1) by the online setup, which limits the availability of data, (2) due to catastrophic forgetting because of the non-stationary nature of the data. Furthermore, several recent works (Caccia et al., 2022; Lange et al., 2023) arXiv:2205.13452 showed that replay methods used in continual learning suffer from the stability gap, encountered when evaluating the model continually (rather than only on task boundaries). In this article, we study the effect of model ensembling as a way to improve performance and stability in online continual learning. We notice that naively ensembling models coming from a variety of training tasks increases the performance in online continual learning considerably. Starting from this observation, and drawing inspirations from semi-supervised learning ensembling methods, we use a lightweight temporal ensemble that computes the exponential moving average of the weights (EMA) at test time, and show that it can drastically increase the performance and stability when used in combination with several methods from the literature.

Prediction sets have recently been shown to be a promising strategy for quantifying the uncertainty of deep neural networks in a way that provides theoretical guarantees. However, existing techniques have largely targeted settings where the space of labels is simple, so prediction sets can be arbitrary subsets of labels. For structured prediction problems where the space of labels is exponential in size, even prediction sets containing a small fraction of all labels can be exponentially large. In the context of code generation, we propose a solution that considers a restricted set of prediction sets that can compactly be represented as partial programs, which are programs with portions replaced with holes. Given a trained code generation model, our algorithm leverages a programming language's abstract syntax tree to generate a set of programs such that the correct program is in the set with high-confidence. Valuable applications of our algorithm include a Codex-style code generator with holes in uncertain parts of the generated code, which provides a partial program with theoretical guarantees. We evaluate our approach on PICARD (a T5 model for SQL semantic parsing) and Codex (a GPT model for over a dozen programming languages, including Python), demonstrating that our approach generates compact PAC prediction sets. This is the first research contribution that generates PAC prediction sets for generative code models.