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Jun 6

Crafting Distribution Shifts for Validation and Training in Single Source Domain Generalization

Single-source domain generalization attempts to learn a model on a source domain and deploy it to unseen target domains. Limiting access only to source domain data imposes two key challenges - how to train a model that can generalize and how to verify that it does. The standard practice of validation on the training distribution does not accurately reflect the model's generalization ability, while validation on the test distribution is a malpractice to avoid. In this work, we construct an independent validation set by transforming source domain images with a comprehensive list of augmentations, covering a broad spectrum of potential distribution shifts in target domains. We demonstrate a high correlation between validation and test performance for multiple methods and across various datasets. The proposed validation achieves a relative accuracy improvement over the standard validation equal to 15.4% or 1.6% when used for method selection or learning rate tuning, respectively. Furthermore, we introduce a novel family of methods that increase the shape bias through enhanced edge maps. To benefit from the augmentations during training and preserve the independence of the validation set, a k-fold validation process is designed to separate the augmentation types used in training and validation. The method that achieves the best performance on the augmented validation is selected from the proposed family. It achieves state-of-the-art performance on various standard benchmarks. Code at: https://github.com/NikosEfth/crafting-shifts

SecBench: A Comprehensive Multi-Dimensional Benchmarking Dataset for LLMs in Cybersecurity

Evaluating Large Language Models (LLMs) is crucial for understanding their capabilities and limitations across various applications, including natural language processing and code generation. Existing benchmarks like MMLU, C-Eval, and HumanEval assess general LLM performance but lack focus on specific expert domains such as cybersecurity. Previous attempts to create cybersecurity datasets have faced limitations, including insufficient data volume and a reliance on multiple-choice questions (MCQs). To address these gaps, we propose SecBench, a multi-dimensional benchmarking dataset designed to evaluate LLMs in the cybersecurity domain. SecBench includes questions in various formats (MCQs and short-answer questions (SAQs)), at different capability levels (Knowledge Retention and Logical Reasoning), in multiple languages (Chinese and English), and across various sub-domains. The dataset was constructed by collecting high-quality data from open sources and organizing a Cybersecurity Question Design Contest, resulting in 44,823 MCQs and 3,087 SAQs. Particularly, we used the powerful while cost-effective LLMs to (1). label the data and (2). constructing a grading agent for automatic evaluation of SAQs. Benchmarking results on 16 SOTA LLMs demonstrate the usability of SecBench, which is arguably the largest and most comprehensive benchmark dataset for LLMs in cybersecurity. More information about SecBench can be found at our website, and the dataset can be accessed via the artifact link.

MMLU-CF: A Contamination-free Multi-task Language Understanding Benchmark

Multiple-choice question (MCQ) datasets like Massive Multitask Language Understanding (MMLU) are widely used to evaluate the commonsense, understanding, and problem-solving abilities of large language models (LLMs). However, the open-source nature of these benchmarks and the broad sources of training data for LLMs have inevitably led to benchmark contamination, resulting in unreliable evaluation results. To alleviate this issue, we propose a contamination-free and more challenging MCQ benchmark called MMLU-CF. This benchmark reassesses LLMs' understanding of world knowledge by averting both unintentional and malicious data leakage. To avoid unintentional data leakage, we source data from a broader domain and design three decontamination rules. To prevent malicious data leakage, we divide the benchmark into validation and test sets with similar difficulty and subject distributions. The test set remains closed-source to ensure reliable results, while the validation set is publicly available to promote transparency and facilitate independent verification. Our evaluation of mainstream LLMs reveals that the powerful GPT-4o achieves merely a 5-shot score of 73.4% and a 0-shot score of 71.9% on the test set, which indicates the effectiveness of our approach in creating a more rigorous and contamination-free evaluation standard. The GitHub repository is available at https://github.com/microsoft/MMLU-CF and the dataset refers to https://huggingface.co/datasets/microsoft/MMLU-CF.

WxC-Bench: A Novel Dataset for Weather and Climate Downstream Tasks

High-quality machine learning (ML)-ready datasets play a foundational role in developing new artificial intelligence (AI) models or fine-tuning existing models for scientific applications such as weather and climate analysis. Unfortunately, despite the growing development of new deep learning models for weather and climate, there is a scarcity of curated, pre-processed machine learning (ML)-ready datasets. Curating such high-quality datasets for developing new models is challenging particularly because the modality of the input data varies significantly for different downstream tasks addressing different atmospheric scales (spatial and temporal). Here we introduce WxC-Bench (Weather and Climate Bench), a multi-modal dataset designed to support the development of generalizable AI models for downstream use-cases in weather and climate research. WxC-Bench is designed as a dataset of datasets for developing ML-models for a complex weather and climate system, addressing selected downstream tasks as machine learning phenomenon. WxC-Bench encompasses several atmospheric processes from meso-beta (20 - 200 km) scale to synoptic scales (2500 km), such as aviation turbulence, hurricane intensity and track monitoring, weather analog search, gravity wave parameterization, and natural language report generation. We provide a comprehensive description of the dataset and also present a technical validation for baseline analysis. The dataset and code to prepare the ML-ready data have been made publicly available on Hugging Face -- https://huggingface.co/datasets/nasa-impact/WxC-Bench

Model Evaluation, Model Selection, and Algorithm Selection in Machine Learning

The correct use of model evaluation, model selection, and algorithm selection techniques is vital in academic machine learning research as well as in many industrial settings. This article reviews different techniques that can be used for each of these three subtasks and discusses the main advantages and disadvantages of each technique with references to theoretical and empirical studies. Further, recommendations are given to encourage best yet feasible practices in research and applications of machine learning. Common methods such as the holdout method for model evaluation and selection are covered, which are not recommended when working with small datasets. Different flavors of the bootstrap technique are introduced for estimating the uncertainty of performance estimates, as an alternative to confidence intervals via normal approximation if bootstrapping is computationally feasible. Common cross-validation techniques such as leave-one-out cross-validation and k-fold cross-validation are reviewed, the bias-variance trade-off for choosing k is discussed, and practical tips for the optimal choice of k are given based on empirical evidence. Different statistical tests for algorithm comparisons are presented, and strategies for dealing with multiple comparisons such as omnibus tests and multiple-comparison corrections are discussed. Finally, alternative methods for algorithm selection, such as the combined F-test 5x2 cross-validation and nested cross-validation, are recommended for comparing machine learning algorithms when datasets are small.

SecCodePLT: A Unified Platform for Evaluating the Security of Code GenAI

Existing works have established multiple benchmarks to highlight the security risks associated with Code GenAI. These risks are primarily reflected in two areas: a model potential to generate insecure code (insecure coding) and its utility in cyberattacks (cyberattack helpfulness). While these benchmarks have made significant strides, there remain opportunities for further improvement. For instance, many current benchmarks tend to focus more on a model ability to provide attack suggestions rather than its capacity to generate executable attacks. Additionally, most benchmarks rely heavily on static evaluation metrics, which may not be as precise as dynamic metrics such as passing test cases. Conversely, expert-verified benchmarks, while offering high-quality data, often operate at a smaller scale. To address these gaps, we develop SecCodePLT, a unified and comprehensive evaluation platform for code GenAIs' risks. For insecure code, we introduce a new methodology for data creation that combines experts with automatic generation. Our methodology ensures the data quality while enabling large-scale generation. We also associate samples with test cases to conduct code-related dynamic evaluation. For cyberattack helpfulness, we set up a real environment and construct samples to prompt a model to generate actual attacks, along with dynamic metrics in our environment. We conduct extensive experiments and show that SecCodePLT outperforms the state-of-the-art (SOTA) benchmark CyberSecEval in security relevance. Furthermore, it better identifies the security risks of SOTA models in insecure coding and cyberattack helpfulness. Finally, we apply SecCodePLT to the SOTA code agent, Cursor, and, for the first time, identify non-trivial security risks in this advanced coding agent.

CodeDPO: Aligning Code Models with Self Generated and Verified Source Code

Code generation models have shown significant potential for programming tasks. However, existing training methods like supervised fine-tuning face key limitations: they do not effectively teach models to prioritize correct over incorrect solutions in ambiguous situations, nor do they effectively optimize the runtime efficiency of the generated code. To address these challenges, we propose CodeDPO, a framework that integrates preference learning into code generation to improve two key code preference factors: code correctness and efficiency. CodeDPO employs a novel dataset construction method, utilizing a self-generation-and-validation mechanism that simultaneously generates and evaluates code and test cases. The underlying assumption is that test cases executable by multiple code snippets provide more reliable validation, and code that passes more tests is more likely to be correct. Through this self-validation process, our PageRank-inspired algorithm iteratively updates the ranking score of each code snippet, ultimately creating a code preference optimization dataset based on correctness and efficiency. CodeDPO is flexible and scalable, generating diverse preference optimization data without depending on external resources. Through comprehensive evaluations of five widely used benchmarks, CodeDPO demonstrates significant improvements in correctness and efficiency compared to existing methods. Our experiments prove that CodeDPO enhances the capabilities of LLMs in code generation and provides a robust foundation for conducting code preference optimization in more complex and challenging real-world scenarios.

MIGRATION-BENCH: Repository-Level Code Migration Benchmark from Java 8

With the rapid advancement of powerful large language models (LLMs) in recent years, a wide range of software engineering tasks can now be addressed using LLMs, significantly enhancing productivity and scalability. Numerous benchmark datasets have been developed to evaluate the coding capabilities of these models, while they primarily focus on problem-solving and issue-resolution tasks. In contrast, we introduce a new coding benchmark MIGRATION-BENCH with a distinct focus: code migration. MIGRATION-BENCH aims to serve as a comprehensive benchmark for migration from Java 8 to the latest long-term support (LTS) versions (Java 17, 21), MIGRATION-BENCH includes a full dataset and its subset selected with 5,102 and 300 repositories respectively. Selected is a representative subset curated for complexity and difficulty, offering a versatile resource to support research in the field of code migration. Additionally, we provide a comprehensive evaluation framework to facilitate rigorous and standardized assessment of LLMs on this challenging task. We further propose SD-Feedback and demonstrate that LLMs can effectively tackle repository-level code migration to Java 17. For the selected subset with Claude-3.5-Sonnet-v2, SD-Feedback achieves 62.33% and 27.00% success rate (pass@1) for minimal and maximal migration respectively. The benchmark dataset and source code are available at: https://huggingface.co/collections/AmazonScience and https://github.com/amazon-science/self_debug respectively.

Neural Theorem Proving: Generating and Structuring Proofs for Formal Verification

Formally verifying properties of software code has been a highly desirable task, especially with the emergence of LLM-generated code. In the same vein, they provide an interesting avenue for the exploration of formal verification and mechanistic interpretability. Since the introduction of code-specific models, despite their successes in generating code in Lean4 and Isabelle, the task of generalized theorem proving still remains far from being fully solved and will be a benchmark for reasoning capability in LLMs. In this work, we introduce a framework that generates whole proofs in a formal language to be used within systems that utilize the power of built-in tactics and off-the-shelf automated theorem provers. Our framework includes 3 components: generating natural language statements of the code to be verified, an LLM that generates formal proofs for the given statement, and a module employing heuristics for building the final proof. To train the LLM, we employ a 2-stage fine-tuning process, where we first use SFT-based training to enable the model to generate syntactically correct Isabelle code and then RL-based training that encourages the model to generate proofs verified by a theorem prover. We validate our framework using the miniF2F-test benchmark and the Isabelle proof assistant and design a use case to verify the correctness of the AWS S3 bucket access policy code. We also curate a dataset based on the FVEL\textnormal{ER} dataset for future training tasks.

Merlin: A Vision Language Foundation Model for 3D Computed Tomography

Over 85 million computed tomography (CT) scans are performed annually in the US, of which approximately one quarter focus on the abdomen. Given the current radiologist shortage, there is a large impetus to use artificial intelligence to alleviate the burden of interpreting these complex imaging studies. Prior state-of-the-art approaches for automated medical image interpretation leverage vision language models (VLMs). However, current medical VLMs are generally limited to 2D images and short reports, and do not leverage electronic health record (EHR) data for supervision. We introduce Merlin - a 3D VLM that we train using paired CT scans (6+ million images from 15,331 CTs), EHR diagnosis codes (1.8+ million codes), and radiology reports (6+ million tokens). We evaluate Merlin on 6 task types and 752 individual tasks. The non-adapted (off-the-shelf) tasks include zero-shot findings classification (31 findings), phenotype classification (692 phenotypes), and zero-shot cross-modal retrieval (image to findings and image to impressions), while model adapted tasks include 5-year disease prediction (6 diseases), radiology report generation, and 3D semantic segmentation (20 organs). We perform internal validation on a test set of 5,137 CTs, and external validation on 7,000 clinical CTs and on two public CT datasets (VerSe, TotalSegmentator). Beyond these clinically-relevant evaluations, we assess the efficacy of various network architectures and training strategies to depict that Merlin has favorable performance to existing task-specific baselines. We derive data scaling laws to empirically assess training data needs for requisite downstream task performance. Furthermore, unlike conventional VLMs that require hundreds of GPUs for training, we perform all training on a single GPU.

What are the Desired Characteristics of Calibration Sets? Identifying Correlates on Long Form Scientific Summarization

Summarization models often generate text that is poorly calibrated to quality metrics because they are trained to maximize the likelihood of a single reference (MLE). To address this, recent work has added a calibration step, which exposes a model to its own ranked outputs to improve relevance or, in a separate line of work, contrasts positive and negative sets to improve faithfulness. While effective, much of this work has focused on how to generate and optimize these sets. Less is known about why one setup is more effective than another. In this work, we uncover the underlying characteristics of effective sets. For each training instance, we form a large, diverse pool of candidates and systematically vary the subsets used for calibration fine-tuning. Each selection strategy targets distinct aspects of the sets, such as lexical diversity or the size of the gap between positive and negatives. On three diverse scientific long-form summarization datasets (spanning biomedical, clinical, and chemical domains), we find, among others, that faithfulness calibration is optimal when the negative sets are extractive and more likely to be generated, whereas for relevance calibration, the metric margin between candidates should be maximized and surprise--the disagreement between model and metric defined candidate rankings--minimized. Code to create, select, and optimize calibration sets is available at https://github.com/griff4692/calibrating-summaries

VeriCoder: Enhancing LLM-Based RTL Code Generation through Functional Correctness Validation

Recent advances in Large Language Models (LLMs) have sparked growing interest in applying them to Electronic Design Automation (EDA) tasks, particularly Register Transfer Level (RTL) code generation. While several RTL datasets have been introduced, most focus on syntactic validity rather than functional validation with tests, leading to training examples that compile but may not implement the intended behavior. We present VERICODER, a model for RTL code generation fine-tuned on a dataset validated for functional correctness. This fine-tuning dataset is constructed using a novel methodology that combines unit test generation with feedback-directed refinement. Given a natural language specification and an initial RTL design, we prompt a teacher model (GPT-4o-mini) to generate unit tests and iteratively revise the RTL design based on its simulation results using the generated tests. If necessary, the teacher model also updates the tests to ensure they comply with the natural language specification. As a result of this process, every example in our dataset is functionally validated, consisting of a natural language description, an RTL implementation, and passing tests. Fine-tuned on this dataset of over 125,000 examples, VERICODER achieves state-of-the-art metrics in functional correctness on VerilogEval and RTLLM, with relative gains of up to 71.7% and 27.4% respectively. An ablation study further shows that models trained on our functionally validated dataset outperform those trained on functionally non-validated datasets, underscoring the importance of high-quality datasets in RTL code generation.

Reasoning with LLMs for Zero-Shot Vulnerability Detection

Automating software vulnerability detection (SVD) remains a critical challenge in an era of increasingly complex and interdependent software systems. Despite significant advances in Large Language Models (LLMs) for code analysis, prevailing evaluation methodologies often lack the context-aware robustness necessary to capture real-world intricacies and cross-component interactions. To address these limitations, we present VulnSage, a comprehensive evaluation framework and a dataset curated from diverse, large-scale open-source system software projects developed in C/C++. Unlike prior datasets, it leverages a heuristic noise pre-filtering approach combined with LLM-based reasoning to ensure a representative and minimally noisy spectrum of vulnerabilities. The framework supports multi-granular analysis across function, file, and inter-function levels and employs four diverse zero-shot prompt strategies: Baseline, Chain-of-Thought, Think, and Think & Verify. Through this evaluation, we uncover that structured reasoning prompts substantially improve LLM performance, with Think & Verify reducing ambiguous responses from 20.3% to 9.1% while increasing accuracy. We further demonstrate that code-specialized models consistently outperform general-purpose alternatives, with performance varying significantly across vulnerability types, revealing that no single approach universally excels across all security contexts. Link to dataset and codes: https://github.com/Erroristotle/VulnSage.git

CyberLLMInstruct: A New Dataset for Analysing Safety of Fine-Tuned LLMs Using Cyber Security Data

The integration of large language models (LLMs) into cyber security applications presents significant opportunities, such as enhancing threat analysis and malware detection, but can also introduce critical risks and safety concerns, including personal data leakage and automated generation of new malware. To address these challenges, we developed CyberLLMInstruct, a dataset of 54,928 instruction-response pairs spanning cyber security tasks such as malware analysis, phishing simulations, and zero-day vulnerabilities. The dataset was constructed through a multi-stage process. This involved sourcing data from multiple resources, filtering and structuring it into instruction-response pairs, and aligning it with real-world scenarios to enhance its applicability. Seven open-source LLMs were chosen to test the usefulness of CyberLLMInstruct: Phi 3 Mini 3.8B, Mistral 7B, Qwen 2.5 7B, Llama 3 8B, Llama 3.1 8B, Gemma 2 9B, and Llama 2 70B. In our primary example, we rigorously assess the safety of fine-tuned models using the OWASP top 10 framework, finding that fine-tuning reduces safety resilience across all tested LLMs and every adversarial attack (e.g., the security score of Llama 3.1 8B against prompt injection drops from 0.95 to 0.15). In our second example, we show that these same fine-tuned models can also achieve up to 92.50 percent accuracy on the CyberMetric benchmark. These findings highlight a trade-off between performance and safety, showing the importance of adversarial testing and further research into fine-tuning methodologies that can mitigate safety risks while still improving performance across diverse datasets and domains. The dataset creation pipeline, along with comprehensive documentation, examples, and resources for reproducing our results, is publicly available at https://github.com/Adelsamir01/CyberLLMInstruct.

A Vulnerability Code Intent Summary Dataset

In the era of Large Language Models (LLMs), the code summarization technique boosts a lot, along with the emergence of many new significant works. However, the potential of code summarization in the Computer Security Area still remains explored. Can we generate a code summary of a code snippet for its security intention? Thus, this work proposes an innovative large-scale multi-perspective Code Intent Summary Dataset named BADS , aiming to increase the understanding of a given code snippet and reduce the risk in the code developing process. The procedure of establishing a dataset can be divided into four steps: First, we collect samples of codes with known vulnerabilities as well as code generated by AI from multiple sources. Second, we do the data clean and format unification, then do the data combination. Third, we utilize the LLM to automatically Annotate the code snippet. Last, We do the human evaluation to double-check. The dataset contains X code examples which cover Y categories of vulnerability. Our data are from Z open-source projects and CVE entries, and compared to existing work, our dataset not only contains original code but also code function summary and security intent summary, providing context information for research in code security analysis. All information is in CSV format. The contributions of this paper are four-fold: the establishment of a high-quality, multi-perspective Code Intent Summary Dataset; an innovative method in data collection and processing; A new multi-perspective code analysis framework that promotes cross-disciplinary research in the fields of software engineering and cybersecurity; improving the practicality and scalability of the research outcomes by considering the code length limitations in real-world applications. Our dataset and related tools have been publicly released on GitHub.