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Oct 21

Measuring the Checker: Mutation Analysis for GPU-Kernel Benchmark Oracles

Benchmarks for LLM-generated GPU kernels decide correctness with a few random inputs and a loose floating-point tolerance, and their verdicts now feed leaderboards and reinforcement-learning rewards. Recent work agrees these checkers are weak and patches them by hand---extra input distributions, fuzzing recipes, tighter tolerances---with no way to measure whether any patch suffices. We introduce mutation analysis as an adequacy metric for kernel-benchmark oracles: deterministic rules inject 10{,}303 compilable faults into verified CUDA implementations of 188 KernelBench problems, 7{,}384 of them with an independent kill witness; any test protocol is scored by the fraction it detects. The official check misses one in six witnessed faults (16.9%), deterministically, and the misses are skewed by family: 8.7% of arithmetic faults escape, but 78.6% of precision faults do. The metric explains why (a tolerance blind band growing with reduction size; a measured ceiling on input aggressiveness set by legitimate floating-point variance), audits the strongest existing patch (KernelBench-Verified's gain splits into +4.0 points from hidden inputs and +4.5 from tighter tolerance, a split its authors could not compute), and exposes a published fuzzing recipe that rejects correct kernels 107 times. Optimizing suites over the kill matrix reaches 98.0% detection with two inputs per problem (94.8% held-out), and the measurement's fault taxonomy teaches a test generator more than the raw faults themselves. Across 48 whole architectures, the blindness grows with scale, concentrating in deep homogeneous pipelines, and two problems prove unrefereeable: their official references violate the benchmark's own tolerance against fp64. We release everything as https://huggingface.co/datasets/Elfsong/KernelBench-M{KernelBench-M}.

Sentinel: A Hyper-Heuristic for the Generation of Mutant Reduction Strategies

Mutation testing is an effective approach to evaluate and strengthen software test suites, but its adoption is currently limited by the mutants' execution computational cost. Several strategies have been proposed to reduce this cost (a.k.a. mutation cost reduction strategies), however none of them has proven to be effective for all scenarios since they often need an ad-hoc manual selection and configuration depending on the software under test (SUT). In this paper, we propose a novel multi-objective evolutionary hyper-heuristic approach, dubbed Sentinel, to automate the generation of optimal cost reduction strategies for every new SUT. We evaluate Sentinel by carrying out a thorough empirical study involving 40 releases of 10 open-source real-world software systems and both baseline and state-of-the-art strategies as a benchmark. We execute a total of 4,800 experiments, and evaluate their results with both quality indicators and statistical significance tests, following the most recent best practice in the literature. The results show that strategies generated by Sentinel outperform the baseline strategies in 95% of the cases always with large effect sizes. They also obtain statistically significantly better results than state-of-the-art strategies in 88% of the cases, with large effect sizes for 95% of them. Also, our study reveals that the mutation strategies generated by Sentinel for a given software version can be used without any loss in quality for subsequently developed versions in 95% of the cases. These results show that Sentinel is able to automatically generate mutation strategies that reduce mutation testing cost without affecting its testing effectiveness (i.e. mutation score), thus taking off from the tester's shoulders the burden of manually selecting and configuring strategies for each SUT.

  • 4 authors
·
Mar 12, 2021

Effective Test Generation Using Pre-trained Large Language Models and Mutation Testing

One of the critical phases in software development is software testing. Testing helps with identifying potential bugs and reducing maintenance costs. The goal of automated test generation tools is to ease the development of tests by suggesting efficient bug-revealing tests. Recently, researchers have leveraged Large Language Models (LLMs) of code to generate unit tests. While the code coverage of generated tests was usually assessed, the literature has acknowledged that the coverage is weakly correlated with the efficiency of tests in bug detection. To improve over this limitation, in this paper, we introduce MuTAP for improving the effectiveness of test cases generated by LLMs in terms of revealing bugs by leveraging mutation testing. Our goal is achieved by augmenting prompts with surviving mutants, as those mutants highlight the limitations of test cases in detecting bugs. MuTAP is capable of generating effective test cases in the absence of natural language descriptions of the Program Under Test (PUTs). We employ different LLMs within MuTAP and evaluate their performance on different benchmarks. Our results show that our proposed method is able to detect up to 28% more faulty human-written code snippets. Among these, 17% remained undetected by both the current state-of-the-art fully automated test generation tool (i.e., Pynguin) and zero-shot/few-shot learning approaches on LLMs. Furthermore, MuTAP achieves a Mutation Score (MS) of 93.57% on synthetic buggy code, outperforming all other approaches in our evaluation. Our findings suggest that although LLMs can serve as a useful tool to generate test cases, they require specific post-processing steps to enhance the effectiveness of the generated test cases which may suffer from syntactic or functional errors and may be ineffective in detecting certain types of bugs and testing corner cases PUTs.

  • 5 authors
·
Aug 31, 2023

TokenProber: Jailbreaking Text-to-image Models via Fine-grained Word Impact Analysis

Text-to-image (T2I) models have significantly advanced in producing high-quality images. However, such models have the ability to generate images containing not-safe-for-work (NSFW) content, such as pornography, violence, political content, and discrimination. To mitigate the risk of generating NSFW content, refusal mechanisms, i.e., safety checkers, have been developed to check potential NSFW content. Adversarial prompting techniques have been developed to evaluate the robustness of the refusal mechanisms. The key challenge remains to subtly modify the prompt in a way that preserves its sensitive nature while bypassing the refusal mechanisms. In this paper, we introduce TokenProber, a method designed for sensitivity-aware differential testing, aimed at evaluating the robustness of the refusal mechanisms in T2I models by generating adversarial prompts. Our approach is based on the key observation that adversarial prompts often succeed by exploiting discrepancies in how T2I models and safety checkers interpret sensitive content. Thus, we conduct a fine-grained analysis of the impact of specific words within prompts, distinguishing between dirty words that are essential for NSFW content generation and discrepant words that highlight the different sensitivity assessments between T2I models and safety checkers. Through the sensitivity-aware mutation, TokenProber generates adversarial prompts, striking a balance between maintaining NSFW content generation and evading detection. Our evaluation of TokenProber against 5 safety checkers on 3 popular T2I models, using 324 NSFW prompts, demonstrates its superior effectiveness in bypassing safety filters compared to existing methods (e.g., 54%+ increase on average), highlighting TokenProber's ability to uncover robustness issues in the existing refusal mechanisms.

  • 5 authors
·
May 11, 2025

Alchemy: Amplifying Theorem-Proving Capability through Symbolic Mutation

Formal proofs are challenging to write even for experienced experts. Recent progress in Neural Theorem Proving (NTP) shows promise in expediting this process. However, the formal corpora available on the Internet are limited compared to the general text, posing a significant data scarcity challenge for NTP. To address this issue, this work proposes Alchemy, a general framework for data synthesis that constructs formal theorems through symbolic mutation. Specifically, for each candidate theorem in Mathlib, we identify all invocable theorems that can be used to rewrite or apply to it. Subsequently, we mutate the candidate theorem by replacing the corresponding term in the statement with its equivalent form or antecedent. As a result, our method increases the number of theorems in Mathlib by an order of magnitude, from 110k to 6M. Furthermore, we perform continual pretraining and supervised finetuning on this augmented corpus for large language models. Experimental results demonstrate the effectiveness of our approach, achieving a 5% absolute performance improvement on Leandojo benchmark. Additionally, our synthetic data achieve a 2.5% absolute performance gain on the out-of-distribution miniF2F benchmark. To provide further insights, we conduct a comprehensive analysis of synthetic data composition and the training paradigm, offering valuable guidance for developing a strong theorem prover.

  • 5 authors
·
Oct 21, 2024 3

Connectome-Based Modeling of Mutation-Specific Amyloid-$β$ Aggregation in Familial Alzheimer's Disease

Familial amyloid-β (Aβ) variants alter aggregation kinetics, but their interaction with structural brain connectivity remains incompletely understood. We developed a mutation-aware mechanistic model coupling a coarse-grained monomer--oligomer--fibril aggregation--fragmentation system to graph diffusion on the 540-node Budapest Reference Connectome component. Experimental Aβ_{42} nucleation scores scaled primary nucleation rates for seven variants relative to wild type. Robustness was examined using mutation-score uncertainty, alternative kinetic mappings, global sensitivity analysis, seed and edge-weight perturbations, degree-preserving randomized connectomes, spatial propagation analysis, synthetic ABC-SMC parameter recovery, posterior prediction, and Chemical Langevin simulations. E22G showed the earliest threshold crossing and greatest cumulative oligomer burden, whereas A2V was delayed under the selected mapping. Mutation rankings persisted across tested network perturbations, although regional burden patterns depended on topology. Connectome distance from seed regions was associated with later oligomer arrival (Spearman ρapprox0.92). Under inferred parameter uncertainty, the mean timing-rank correlation was 0.990 and cumulative-burden ordering was preserved in every posterior draw, while exact peak-amplitude ordering was less stable. Stochastic ensemble medians retained the deterministic ordering despite overlap among trajectories. Within this proof-of-concept framework, mutation-dependent kinetics primarily influence aggregation timing and cumulative burden, while connectivity shapes spatial propagation. Nominal background rates, model-time units, and synthetic parameter recovery limit interpretation to mechanistic comparisons rather than clinically calibrated prediction.

  • 2 authors
·
Oct 6

Efficient and Generalizable Archetypal Analysis for Discrete Data

Archetypal Analysis (AA) represents observations as convex combinations of extremal data-driven profiles, yielding interpretable low-dimensional descriptions of complex datasets. Classical AA relies on a least-squares objective, which is poorly suited to discrete observations such as binary, count, and categorical data. We introduce an efficient likelihood-based framework for AA supporting Bernoulli, Poisson, and multinomial observation models. Our optimization scheme employs local quadratic approximations of the negative log-likelihood, enabling constrained updates through sequential minimal optimization (SMO) and an active-set method. Scalability is improved by bounding the active set while preserving simplex feasibility. We further introduce a cross-validated predictive likelihood criterion for selecting the number of archetypes, providing a principled alternative to reconstruction-error heuristics and stability-based diagnostics. Synthetic experiments demonstrate computational efficiency and accurate recovery of model complexity. Applications to single-cell RNA sequencing, microbiome composition, and somatic mutation data show that the learned archetypes capture interpretable domain-specific structures while achieving competitive likelihood fits and stable solutions. Overall, the proposed framework enables efficient likelihood-based archetypal analysis of discrete data, complemented by predictive likelihood-based model selection.

  • 3 authors
·
Oct 7

Test vs Mutant: Adversarial LLM Agents for Robust Unit Test Generation

Software testing is a critical, yet resource-intensive phase of the software development lifecycle. Over the years, various automated tools have been developed to aid in this process. Search-based approaches typically achieve high coverage but produce tests with low readability, whereas large language model (LLM)-based methods generate more human-readable tests but often suffer from low coverage and compilability. While the majority of research efforts have focused on improving test coverage and readability, little attention has been paid to enhancing the robustness of bug detection, particularly in exposing corner cases and vulnerable execution paths. To address this gap, we propose AdverTest, a novel adversarial framework for LLM-powered test case generation. AdverTest comprises two interacting agents: a test case generation agent (T) and a mutant generation agent (M). These agents engage in an adversarial loop, where M persistently creates new mutants "hacking" the blind spots of T's current test suite, while T iteratively refines its test cases to "kill" the challenging mutants produced by M. This interaction loop is guided by both coverage and mutation scores, enabling the system to co-evolve toward both high test coverage and bug detection capability. Experimental results in the Defects4J dataset show that our approach improves fault detection rates by 8.56% over the best existing LLM-based methods and by 63.30% over EvoSuite, while also improving line and branch coverage.

  • 6 authors
·
Feb 8

ROAD: Reflective Optimization via Automated Debugging for Zero-Shot Agent Alignment

Automatic Prompt Optimization (APO) has emerged as a critical technique for enhancing Large Language Model (LLM) performance, yet current state-of-the-art methods typically rely on large, labeled gold-standard development sets to compute fitness scores for evolutionary or Reinforcement Learning (RL) approaches. In real-world software engineering, however, such curated datasets are rarely available during the initial cold start of agent development, where engineers instead face messy production logs and evolving failure modes. We present ROAD (Reflective Optimization via Automated Debugging), a novel framework that bypasses the need for refined datasets by treating optimization as a dynamic debugging investigation rather than a stochastic search. Unlike traditional mutation strategies, ROAD utilizes a specialized multi-agent architecture, comprising an Analyzer for root-cause analysis, an Optimizer for pattern aggregation, and a Coach for strategy integration, to convert unstructured failure logs into robust, structured Decision Tree Protocols. We evaluated ROAD across both a standardized academic benchmark and a live production Knowledge Management engine. Experimental results demonstrate that ROAD is highly sample-efficient, achieving a 5.6 percent increase in success rate (73.6 percent to 79.2 percent) and a 3.8 percent increase in search accuracy within just three automated iterations. Furthermore, on complex reasoning tasks in the retail domain, ROAD improved agent performance by approximately 19 percent relative to the baseline. These findings suggest that mimicking the human engineering loop of failure analysis and patching offers a viable, data-efficient alternative to resource-intensive RL training for deploying reliable LLM agents.

  • 9 authors
·
Dec 30, 2025

RipplePLM: Structural and Property Decoupling for Protein Mutation Effect Generation

Protein mutation effect generation asks a model to describe the functional consequence of a point mutation in natural language. Existing protein-to-text systems typically encode mutation information into undifferentiated representations, overlooking the organization of mutation-induced evidence across structural and biochemical factors. We propose RipplePLM, a mutation-aware generation framework centered on Direct-Distal Cross-Attention (DDCA). By constructing a residue-level Mutation Perturbation Field from pre-trained protein language models, DDCA leverages predicted contact maps to organize mutation representations into two pathways: the mutation site's immediate contact neighborhood and its multi-hop distal context. To complement this structural decomposition, we further introduce the Property Latent Chain (PLChain), which injects expert-guided supervision of biochemical property changes (e.g., thermostability and optimal pH) into the LLM hidden-state pathway through latent property tokens. On MutaDescribe, RipplePLM improves over mutation-specific baselines on temporal and structural splits; under a matched-backbone comparison, average structural-split ROUGE-L increases from 22.23 to 35.65. Expert evaluation further shows a higher proportion of biologically accurate or relevant descriptions than the mutation-specific baseline. Additional ablations, representation diagnostics, and low-N fitness regression experiments further support the effectiveness of the learned mutation-aware representations. Code: https://github.com/Lyu6PosHao/RipplePLM.

  • 5 authors
·
Oct 2

Increasing LLM Coding Capabilities through Diverse Synthetic Coding Tasks

Large language models (LLMs) have shown impressive promise in code generation, yet their progress remains limited by the shortage of large-scale datasets that are both diverse and well-aligned with human reasoning. Most existing resources pair problems with solutions, but omit the intermediate thought process that guides coding. To close this gap, we present a scalable synthetic data generation pipeline that produces nearly 800k instruction-reasoning-code-test quadruplets. Each sample combines a task, a step-by-step reasoning trace, a working solution, and executable tests, enabling models to learn not just the what but also the how of problem solving. Our pipeline combines four key components: curated contest problems, web-mined content filtered by relevance classifiers, data expansion guided by reasoning patterns, and multi-stage execution-based validation. A genetic mutation algorithm further increases task diversity while maintaining consistency between reasoning traces and code implementations. Our key finding is that fine-tuning LLMs on this dataset yields consistent improvements on coding benchmarks. Beyond raw accuracy, reasoning-aware data can substitute for model scaling, generalize across architectures, and outperform leading open-source alternatives under identical sample budgets. Our work establishes reasoning-centered synthetic data generation as an efficient approach for advancing coding capabilities in LLMs. We publish our dataset and generation pipeline to facilitate further research.

  • 4 authors
·
Oct 27, 2025

RepoMasterEval: Evaluating Code Completion via Real-World Repositories

With the growing reliance on automated code completion tools in software development, the need for robust evaluation benchmarks has become critical. However, existing benchmarks focus more on code generation tasks in function and class level and provide rich text description to prompt the model. By contrast, such descriptive prompt is commonly unavailable in real development and code completion can occur in wider range of situations such as in the middle of a function or a code block. These limitations makes the evaluation poorly align with the practical scenarios of code completion tools. In this paper, we propose RepoMasterEval, a novel benchmark for evaluating code completion models constructed from real-world Python and TypeScript repositories. Each benchmark datum is generated by masking a code snippet (ground truth) from one source code file with existing test suites. To improve test accuracy of model generated code, we employ mutation testing to measure the effectiveness of the test cases and we manually crafted new test cases for those test suites with low mutation score. Our empirical evaluation on 6 state-of-the-art models shows that test argumentation is critical in improving the accuracy of the benchmark and RepoMasterEval is able to report difference in model performance in real-world scenarios. The deployment of RepoMasterEval in a collaborated company for one month also revealed that the benchmark is useful to give accurate feedback during model training and the score is in high correlation with the model's performance in practice. Based on our findings, we call for the software engineering community to build more LLM benchmarks tailored for code generation tools taking the practical and complex development environment into consideration.

  • 12 authors
·
Aug 6, 2024

ShinkaEvolve: Towards Open-Ended And Sample-Efficient Program Evolution

We introduce ShinkaEvolve: a new open-source framework leveraging large language models (LLMs) to advance scientific discovery with state-of-the-art performance and unprecedented efficiency. Recent advances in scaling inference time compute of LLMs have enabled significant progress in generalized scientific discovery. These approaches rely on evolutionary agentic harnesses that leverage LLMs as mutation operators to generate candidate solutions. However, current code evolution methods suffer from critical limitations: they are sample inefficient, requiring thousands of samples to identify effective solutions, and remain closed-source, hindering broad adoption and extension. ShinkaEvolve addresses these limitations, introducing three key innovations: a parent sampling technique balancing exploration and exploitation, code novelty rejection-sampling for efficient search space exploration, and a bandit-based LLM ensemble selection strategy. We evaluate ShinkaEvolve across diverse tasks, demonstrating consistent improvements in sample efficiency and solution quality. ShinkaEvolve discovers a new state-of-the-art circle packing solution using only 150 samples, designs high-performing agentic harnesses for AIME mathematical reasoning tasks, identifies improvements to ALE-Bench competitive programming solutions, and discovers novel mixture-of-expert load balancing loss functions that illuminate the space of optimization strategies. Our results demonstrate that ShinkaEvolve achieves broad applicability with exceptional sample efficiency. By providing open-source accessibility and cost-efficiency, this work democratizes open-ended discovery across diverse computational problems.

  • 3 authors
·
Sep 17, 2025

GRPO with State Mutations: Improving LLM-Based Hardware Test Plan Generation

RTL design often relies heavily on ad-hoc testbench creation early in the design cycle. While large language models (LLMs) show promise for RTL code generation, their ability to reason about hardware specifications and generate targeted test plans remains largely unexplored. We present the first systematic study of LLM reasoning capabilities for RTL verification stimuli generation, establishing a two-stage framework that decomposes test plan generation from testbench execution. Our benchmark reveals that state-of-the-art models, including DeepSeek-R1 and Claude-4.0-Sonnet, achieve only 15.7-21.7% success rates on generating stimuli that pass golden RTL designs. To improve LLM generated stimuli, we develop a comprehensive training methodology combining supervised fine-tuning with a novel reinforcement learning approach, GRPO with State Mutation (GRPO-SMu), which enhances exploration by varying input mutations. Our approach leverages a tree-based branching mutation strategy to construct training data comprising equivalent and mutated trees, moving beyond linear mutation approaches to provide rich learning signals. Training on this curated dataset, our 7B parameter model achieves a 33.3% golden test pass rate and a 13.9% mutation detection rate, representing a 17.6% absolute improvement over baseline and outperforming much larger general-purpose models. These results demonstrate that specialized training methodologies can significantly enhance LLM reasoning capabilities for hardware verification tasks, establishing a foundation for automated sub-unit testing in semiconductor design workflows.

  • 7 authors
·
Jan 12

HHNAS-AM: Hierarchical Hybrid Neural Architecture Search using Adaptive Mutation Policies

Neural Architecture Search (NAS) has garnered significant research interest due to its capability to discover architectures superior to manually designed ones. Learning text representation is crucial for text classification and other language-related tasks. The NAS model used in text classification does not have a Hybrid hierarchical structure, and there is no restriction on the architecture structure, due to which the search space becomes very large and mostly redundant, so the existing RL models are not able to navigate the search space effectively. Also, doing a flat architecture search leads to an unorganised search space, which is difficult to traverse. For this purpose, we propose HHNAS-AM (Hierarchical Hybrid Neural Architecture Search with Adaptive Mutation Policies), a novel approach that efficiently explores diverse architectural configurations. We introduce a few architectural templates to search on which organise the search spaces, where search spaces are designed on the basis of domain-specific cues. Our method employs mutation strategies that dynamically adapt based on performance feedback from previous iterations using Q-learning, enabling a more effective and accelerated traversal of the search space. The proposed model is fully probabilistic, enabling effective exploration of the search space. We evaluate our approach on the database id (db_id) prediction task, where it consistently discovers high-performing architectures across multiple experiments. On the Spider dataset, our method achieves an 8% improvement in test accuracy over existing baselines.

  • 7 authors
·
Aug 20, 2025

GateTruth: Auditing the Rigor of RTL Design Benchmarks via Mutation Testing

Benchmarks for evaluating large language models on register-transfer-level (RTL) hardware design have proliferated rapidly, yet none reports having applied mutation testing, an established hardware-verification technique for quantifying testbench quality, to ask whether its own testbenches are trustworthy. A testbench that never fails is not evidence of a correct design; it may simply never stimulate the logic that is actually broken. We introduce GateTruth, a mutation-testing engine and methodology for auditing RTL benchmark testbench rigor: inject a deterministic, seeded set of semantic mutants into a reference design and measure what fraction the testbench catches. We validate the methodology against our own 68-task, dual-track reference suite -- 60 specification-to-RTL generation tasks and 8 agentic-repair tasks, scored through a pinned, deterministic synthesis-to-timing flow with correctness enforced as a strict gate -- certifying that 46 of 60 Track A testbenches kill at least 95% of injected mutants under sequential, reproducible execution; we disclose why the other 14 do not, including a Goodhart effect on testbenches revised to pass this gate. We then point the same engine, unmodified, at RTLLM v2.0, a widely adopted external benchmark: of 46 auditable designs, 72% fall below the 95% floor our own suite is held to, and three score 0% outright. A comparable audit of NVIDIA's CVDP benchmark is structurally impossible: its public release withholds reference solutions, removing the golden RTL mutation testing requires. Auditing our own instrument also surfaced a second finding: an initially uniform 4096-token output cap silently truncated three of seven evaluated models, and re-running at 16,384 tokens moved one model from fifth place to first. We argue mutation-kill certification should become a standard reporting requirement for RTL-generation benchmarks generally.

  • 1 authors
·
Aug 11

Tranception: protein fitness prediction with autoregressive transformers and inference-time retrieval

The ability to accurately model the fitness landscape of protein sequences is critical to a wide range of applications, from quantifying the effects of human variants on disease likelihood, to predicting immune-escape mutations in viruses and designing novel biotherapeutic proteins. Deep generative models of protein sequences trained on multiple sequence alignments have been the most successful approaches so far to address these tasks. The performance of these methods is however contingent on the availability of sufficiently deep and diverse alignments for reliable training. Their potential scope is thus limited by the fact many protein families are hard, if not impossible, to align. Large language models trained on massive quantities of non-aligned protein sequences from diverse families address these problems and show potential to eventually bridge the performance gap. We introduce Tranception, a novel transformer architecture leveraging autoregressive predictions and retrieval of homologous sequences at inference to achieve state-of-the-art fitness prediction performance. Given its markedly higher performance on multiple mutants, robustness to shallow alignments and ability to score indels, our approach offers significant gain of scope over existing approaches. To enable more rigorous model testing across a broader range of protein families, we develop ProteinGym -- an extensive set of multiplexed assays of variant effects, substantially increasing both the number and diversity of assays compared to existing benchmarks.

  • 7 authors
·
May 27, 2022

SESNet: sequence-structure feature-integrated deep learning method for data-efficient protein engineering

Deep learning has been widely used for protein engineering. However, it is limited by the lack of sufficient experimental data to train an accurate model for predicting the functional fitness of high-order mutants. Here, we develop SESNet, a supervised deep-learning model to predict the fitness for protein mutants by leveraging both sequence and structure information, and exploiting attention mechanism. Our model integrates local evolutionary context from homologous sequences, the global evolutionary context encoding rich semantic from the universal protein sequence space and the structure information accounting for the microenvironment around each residue in a protein. We show that SESNet outperforms state-of-the-art models for predicting the sequence-function relationship on 26 deep mutational scanning datasets. More importantly, we propose a data augmentation strategy by leveraging the data from unsupervised models to pre-train our model. After that, our model can achieve strikingly high accuracy in prediction of the fitness of protein mutants, especially for the higher order variants (> 4 mutation sites), when finetuned by using only a small number of experimental mutation data (<50). The strategy proposed is of great practical value as the required experimental effort, i.e., producing a few tens of experimental mutation data on a given protein, is generally affordable by an ordinary biochemical group and can be applied on almost any protein.

  • 7 authors
·
Dec 28, 2022

PoET: A generative model of protein families as sequences-of-sequences

Generative protein language models are a natural way to design new proteins with desired functions. However, current models are either difficult to direct to produce a protein from a specific family of interest, or must be trained on a large multiple sequence alignment (MSA) from the specific family of interest, making them unable to benefit from transfer learning across families. To address this, we propose Protein Evolutionary Transformer (PoET), an autoregressive generative model of whole protein families that learns to generate sets of related proteins as sequences-of-sequences across tens of millions of natural protein sequence clusters. PoET can be used as a retrieval-augmented language model to generate and score arbitrary modifications conditioned on any protein family of interest, and can extrapolate from short context lengths to generalize well even for small families. This is enabled by a unique Transformer layer; we model tokens sequentially within sequences while attending between sequences order invariantly, allowing PoET to scale to context lengths beyond those used during training. In extensive experiments on deep mutational scanning datasets, we show that PoET outperforms existing protein language models and evolutionary sequence models for variant function prediction across proteins of all MSA depths. We also demonstrate PoET's ability to controllably generate new protein sequences.

  • 2 authors
·
Jun 9, 2023

Anatomy of a Machine Learning Ecosystem: 2 Million Models on Hugging Face

Many have observed that the development and deployment of generative machine learning (ML) and artificial intelligence (AI) models follow a distinctive pattern in which pre-trained models are adapted and fine-tuned for specific downstream tasks. However, there is limited empirical work that examines the structure of these interactions. This paper analyzes 1.86 million models on Hugging Face, a leading peer production platform for model development. Our study of model family trees -- networks that connect fine-tuned models to their base or parent -- reveals sprawling fine-tuning lineages that vary widely in size and structure. Using an evolutionary biology lens to study ML models, we use model metadata and model cards to measure the genetic similarity and mutation of traits over model families. We find that models tend to exhibit a family resemblance, meaning their genetic markers and traits exhibit more overlap when they belong to the same model family. However, these similarities depart in certain ways from standard models of asexual reproduction, because mutations are fast and directed, such that two `sibling' models tend to exhibit more similarity than parent/child pairs. Further analysis of the directional drifts of these mutations reveals qualitative insights about the open machine learning ecosystem: Licenses counter-intuitively drift from restrictive, commercial licenses towards permissive or copyleft licenses, often in violation of upstream license's terms; models evolve from multi-lingual compatibility towards english-only compatibility; and model cards reduce in length and standardize by turning, more often, to templates and automatically generated text. Overall, this work takes a step toward an empirically grounded understanding of model fine-tuning and suggests that ecological models and methods can yield novel scientific insights.

  • 3 authors
·
Aug 9, 2025 4

AI-Driven Reproducibility and Analytical Robustness in Scientific Discovery

Reproducible and analytically robust research findings are essential to scientific progress, but evaluating these properties typically requires costly manual effort. We investigate whether LLM agents can help automate reproduction and robustness analysis, using a medical case study grounded in the Surveillance, Epidemiology, and End Results (SEER) database, a widely used U.S. cancer registry underlying tens of thousands of published studies. First, we introduce SEER-Repro, a benchmark of 20 published SEER-based papers together with the data and resources required to reproduce their findings. Second, we create an AI agent that successfully reproduces 77.4% of 2,190 atomic claims, while providing executable baselines for further analysis. Third, we develop an agentic analysis pipeline to test the robustness of the medical findings by identifying analytical choices underlying each finding, proposing defensible alternatives, and rerunning the analysis to determine whether those choices affect the conclusion. Across published papers in SEER-Repro, our pipeline identifies potentially consequential analytical choices in 9.5% of fully reproduced findings and flags them for expert review. These results show how LLM agents can support scientific review by reproducing findings, systematically testing their robustness, and directing expert attention toward potentially consequential analytical choices.

  • 9 authors
·
Oct 15

Process-Supervised Reinforcement Learning for Code Generation

Existing reinforcement learning strategies based on outcome supervision have proven effective in enhancing the performance of large language models(LLMs) for code generation. While reinforcement learning based on process supervision has shown great promise in handling multi-step reasoning tasks, its effectiveness in code generation remains largely underexplored and underjustified. The primary obstacle stems from the resource-intensive nature of constructing high-quality process-supervised data, which demands substantial human expertise and computational resources. In response to this challenge, we propose a "statement mutation/refactoring-compile and execution verification" strategy: mutating and refactoring code line-by-line through a teacher model, and utilizing compiler execution results to automatically label each line, resulting in line-by-line process-supervised data, which is pivotal for training a process-supervised reward model. The trained reward model is then integrated into the PRLCoder framework, followed by experimental validation on several benchmarks. Experimental results demonstrate that process-supervised reinforcement learning significantly surpasses methods relying solely on outcome supervision. Notably, in tackling complex code generation tasks, process-supervised reinforcement learning shows a clear advantage, ensuring both the integrity of the code generation process and the correctness of the generation results.

  • 4 authors
·
Feb 3, 2025

Coverage-Guided Tensor Compiler Fuzzing with Joint IR-Pass Mutation

In the past decade, Deep Learning (DL) systems have been widely deployed in various domains to facilitate our daily life. Meanwhile, it is extremely challenging to ensure the correctness of DL systems (e.g., due to their intrinsic nondeterminism), and bugs in DL systems can cause serious consequences and may even threaten human lives. In the literature, researchers have explored various techniques to test, analyze, and verify DL models, since their quality directly affects the corresponding system behaviors. Recently, researchers have also proposed novel techniques for testing the underlying operator-level DL libraries (such as TensorFlow and PyTorch), which provide general binary implementations for each high-level DL operator for running various DL models on many platforms. However, there is still limited work targeting the reliability of the emerging tensor compilers, which aim to directly compile high-level tensor computation graphs into high-performance binaries for better efficiency, portability, and scalability. In this paper, we target the important problem of tensor compiler testing, and have proposed Tzer, a practical fuzzing technique for the widely used TVM tensor compiler. Tzer focuses on mutating the low-level Intermediate Representation (IR) for TVM due to the limited mutation space for the high-level IR. More specifically, Tzer leverages both general-purpose and tensor-compiler-specific mutators guided by coverage feedback for evolutionary IR mutation; furthermore, Tzer also performs pass mutation in tandem with IR mutation for more effective fuzzing. Our results show that Tzer substantially outperforms existing fuzzing techniques on tensor compiler testing, with 75% higher coverage and 50% more valuable tests than the 2nd-best technique. To date, Tzer has detected 49 previously unknown bugs for TVM, with 37 bugs confirmed and 25 bugs fixed (PR merged).

  • 5 authors
·
Feb 20, 2022

An Interdisciplinary Comparison of Sequence Modeling Methods for Next-Element Prediction

Data of sequential nature arise in many application domains in forms of, e.g. textual data, DNA sequences, and software execution traces. Different research disciplines have developed methods to learn sequence models from such datasets: (i) in the machine learning field methods such as (hidden) Markov models and recurrent neural networks have been developed and successfully applied to a wide-range of tasks, (ii) in process mining process discovery techniques aim to generate human-interpretable descriptive models, and (iii) in the grammar inference field the focus is on finding descriptive models in the form of formal grammars. Despite their different focuses, these fields share a common goal - learning a model that accurately describes the behavior in the underlying data. Those sequence models are generative, i.e, they can predict what elements are likely to occur after a given unfinished sequence. So far, these fields have developed mainly in isolation from each other and no comparison exists. This paper presents an interdisciplinary experimental evaluation that compares sequence modeling techniques on the task of next-element prediction on four real-life sequence datasets. The results indicate that machine learning techniques that generally have no aim at interpretability in terms of accuracy outperform techniques from the process mining and grammar inference fields that aim to yield interpretable models.

  • 3 authors
·
Oct 31, 2018

Peptide Sequencing Via Protein Language Models

We introduce a protein language model for determining the complete sequence of a peptide based on measurement of a limited set of amino acids. To date, protein sequencing relies on mass spectrometry, with some novel edman degregation based platforms able to sequence non-native peptides. Current protein sequencing techniques face limitations in accurately identifying all amino acids, hindering comprehensive proteome analysis. Our method simulates partial sequencing data by selectively masking amino acids that are experimentally difficult to identify in protein sequences from the UniRef database. This targeted masking mimics real-world sequencing limitations. We then modify and finetune a ProtBert derived transformer-based model, for a new downstream task predicting these masked residues, providing an approximation of the complete sequence. Evaluating on three bacterial Escherichia species, we achieve per-amino-acid accuracy up to 90.5% when only four amino acids ([KCYM]) are known. Structural assessment using AlphaFold and TM-score validates the biological relevance of our predictions. The model also demonstrates potential for evolutionary analysis through cross-species performance. This integration of simulated experimental constraints with computational predictions offers a promising avenue for enhancing protein sequence analysis, potentially accelerating advancements in proteomics and structural biology by providing a probabilistic reconstruction of the complete protein sequence from limited experimental data.

  • 12 authors
·
Aug 1, 2024

LLM Guided Evolution -- The Automation of Models Advancing Models

In the realm of machine learning, traditional model development and automated approaches like AutoML typically rely on layers of abstraction, such as tree-based or Cartesian genetic programming. Our study introduces "Guided Evolution" (GE), a novel framework that diverges from these methods by utilizing Large Language Models (LLMs) to directly modify code. GE leverages LLMs for a more intelligent, supervised evolutionary process, guiding mutations and crossovers. Our unique "Evolution of Thought" (EoT) technique further enhances GE by enabling LLMs to reflect on and learn from the outcomes of previous mutations. This results in a self-sustaining feedback loop that augments decision-making in model evolution. GE maintains genetic diversity, crucial for evolutionary algorithms, by leveraging LLMs' capability to generate diverse responses from expertly crafted prompts and modulate model temperature. This not only accelerates the evolution process but also injects expert like creativity and insight into the process. Our application of GE in evolving the ExquisiteNetV2 model demonstrates its efficacy: the LLM-driven GE autonomously produced variants with improved accuracy, increasing from 92.52% to 93.34%, without compromising model compactness. This underscores the potential of LLMs to accelerate the traditional model design pipeline, enabling models to autonomously evolve and enhance their own designs.

  • 3 authors
·
Mar 17, 2024

CAT-LM: Training Language Models on Aligned Code And Tests

Testing is an integral part of the software development process. Yet, writing tests is time-consuming and therefore often neglected. Classical test generation tools such as EvoSuite generate behavioral test suites by optimizing for coverage, but tend to produce tests that are hard to understand. Language models trained on code can generate code that is highly similar to that written by humans, but current models are trained to generate each file separately, as is standard practice in natural language processing, and thus fail to consider the code-under-test context when producing a test file. In this work, we propose the Aligned Code And Tests Language Model (CAT-LM), a GPT-style language model with 2.7 Billion parameters, trained on a corpus of Python and Java projects. We utilize a novel pretraining signal that explicitly considers the mapping between code and test files when available. We also drastically increase the maximum sequence length of inputs to 8,192 tokens, 4x more than typical code generation models, to ensure that the code context is available to the model when generating test code. We analyze its usefulness for realistic applications, showing that sampling with filtering (e.g., by compilability, coverage) allows it to efficiently produce tests that achieve coverage similar to ones written by developers while resembling their writing style. By utilizing the code context, CAT-LM generates more valid tests than even much larger language models trained with more data (CodeGen 16B and StarCoder) and substantially outperforms a recent test-specific model (TeCo) at test completion. Overall, our work highlights the importance of incorporating software-specific insights when training language models for code and paves the way to more powerful automated test generation.

  • 5 authors
·
Oct 2, 2023

New Approach for Prediction Pre-cancer via Detecting Mutated in Tumor Protein P53

Tumor protein P53 is believed to be involved in over half of human cancers cases, the prediction of malignancies plays essential roles not only in advance detection for cancer, but also in discovering effective prevention and treatment of cancer, till now there isn't approach be able in prediction the mutated in tumor protein P53 which is caused high ratio of human cancers like breast, Blood, skin, liver, lung, bladder etc. This research proposed a new approach for prediction pre-cancer via detection malignant mutations in tumor protein P53 using bioinformatics tools like FASTA, BLAST, CLUSTALW and TP53 databases worldwide. Implement and apply this new approach of prediction pre-cancer through mutations at tumor protein P53 shows an effective result when used more specific parameters/features to extract the prediction result that means when the user increase the number of filters of the results which obtained from the database gives more specific diagnosis and classify, addition that the detecting pre-cancer via prediction mutated tumor protein P53 will reduces a person's cancers in the future by avoiding exposure to toxins, radiation or monitoring themselves at older ages by change their food, environment, even the pace of living. Also that new approach of prediction pre-cancer will help if there is any treatment can give for that person to therapy the mutated tumor protein P53. Index Terms (Normal Homology TP53 gene, Tumor Protein P53, Oncogene Labs, GC and AT content, FASTA, BLAST, ClustalW)

  • 1 authors
·
Oct 8, 2013

EvoLattice: Persistent Internal-Population Evolution through Multi-Alternative Quality-Diversity Graph Representations for LLM-Guided Program Discovery

Large language models (LLMs) are increasingly used to evolve programs and multi-agent systems, yet most existing approaches rely on overwrite-based mutations that maintain only a single candidate at a time. Such methods discard useful variants, suffer from destructive edits, and explore a brittle search space prone to structural failure. We introduce EvoLattice, a framework that represents an entire population of candidate programs or agent behaviors within a single directed acyclic graph. Each node stores multiple persistent alternatives, and every valid path through the graph defines a distinct executable candidate, yielding a large combinatorial search space without duplicating structure. EvoLattice enables fine-grained alternative-level evaluation by scoring each alternative across all paths in which it appears, producing statistics that reveal how local design choices affect global performance. These statistics provide a dense, data-driven feedback signal for LLM-guided mutation, recombination, and pruning, while preserving successful components. Structural correctness is guaranteed by a deterministic self-repair mechanism that enforces acyclicity and dependency consistency independently of the LLM. EvoLattice naturally extends to agent evolution by interpreting alternatives as prompt fragments or sub-agent behaviors. Across program synthesis (proxy and optimizer meta-learning), EvoLattice yields more stable evolution, greater expressivity, and stronger improvement trajectories than prior LLM-guided methods. The resulting dynamics resemble quality-diversity optimization, emerging implicitly from EvoLattice's internal multi-alternative representation rather than an explicit external archive.

  • 1 authors
·
Dec 16, 2025

GigaEvo: An Open Source Optimization Framework Powered By LLMs And Evolution Algorithms

Recent advances in LLM-guided evolutionary computation, particularly AlphaEvolve (Novikov et al., 2025; Georgiev et al., 2025), have demonstrated remarkable success in discovering novel mathematical constructions and solving challenging optimization problems. However, the high-level descriptions in published work leave many implementation details unspecified, hindering reproducibility and further research. In this report we present GigaEvo, an extensible open-source framework that enables researchers to study and experiment with hybrid LLM-evolution approaches inspired by AlphaEvolve. Our system provides modular implementations of key components: MAP-Elites quality-diversity algorithms, asynchronous DAG-based evaluation pipelines, LLM-driven mutation operators with insight generation and bidirectional lineage tracking, and flexible multi-island evolutionary strategies. In order to assess reproducibility and validate our implementation we evaluate GigaEvo on challenging problems from the AlphaEvolve paper: Heilbronn triangle placement, circle packing in squares, and high-dimensional kissing numbers. The framework emphasizes modularity, concurrency, and ease of experimentation, enabling rapid prototyping through declarative configuration. We provide detailed descriptions of system architecture, implementation decisions, and experimental methodology to support further research in LLM driven evolutionary methods. The GigaEvo framework and all experimental code are available at https://github.com/AIRI-Institute/gigaevo-core.

SABER: Small Actions, Big Errors -- Safeguarding Mutating Steps in LLM Agents

Despite rapid progress in LLM agents, performance on long-horizon, tool-using tasks remains fragile. To better understand this fragility, we ask a simple question: do all actions contribute equally to failure? Analyzing execution traces on τ-Bench (Airline/Retail) and SWE-Bench Verified, we decompose trajectories into mutating (environment-changing) vs.\ non-mutating steps and formalize decisive deviations, earliest action, level divergences that flip success to failure. A logistic regression reveals that each additional deviation in a mutating action reduces the odds of success by upto 92% on Airline and upto 96% on Retail for SoTA models. In contrast, deviations in non-mutating actions have little to no effect. Errors also grow with context length as agents drift from role and act on stale constraints. Motivated by these observations, we introduce , a model-agnostic, gradient-free, test-time safeguard that (i) adds mutation-gated verification, (ii) injects Targeted Reflection before mutating steps, and (iii) performs block-based context cleaning. delivers consistent gains, e.g., Qwen3-Thinking: +28\% relative on Airline, +11\% on Retail, and +7\% on SWE-Bench Verified; Claude: +9\%/+7\%. We further identify ceiling effects in τ-Bench, where annotation errors and underspecified tasks artificially cap model performance. To address this, we release τ-Bench Verified, which restores benchmark headroom through targeted revisions. Our results argue for action-level analysis, targeted safeguards, and reliable evaluations as prerequisites for robust multi-turn agents.

  • 4 authors
·
Nov 25, 2025

What Do Evolutionary Coding Agents Evolve?

Recent work pairs LLMs with evolutionary search to iteratively generate, modify, and select code using task-specific feedback. These systems have produced strong results in mathematical discovery and algorithm design, yet a fundamental question remains: what do they actually evolve? Progress is typically summarized by the best score a run reaches under a task-specific evaluator, but that score can reflect several different mechanisms: new algorithmic structure, re-tuning an existing strategy, recombining ideas already in the model's internal knowledge, or overfitting to the evaluator. Distinguishing these mechanisms requires inspecting the search process itself, not only its final outcome. We introduce EvoTrace, a dataset of evolutionary coding traces spanning four evolutionary frameworks, reasoning and non-reasoning models, and 16 tasks across mathematics and algorithm design. To analyze these traces, we develop EvoReplay, a replay-based methodology that reconstructs the local search states behind high-scoring solutions and tests controlled interventions, including adjusting constants, removing program components and substituting models or prompting contexts. We annotate every code edit in EvoTrace with one of nine recurring edit types using an LLM-as-judge pipeline validated against blind human re-annotation. Across EvoTrace, most score gains come from a small subset of these edit types. We further find a deterministic cycling pattern: about 30% of code lines added during search are byte-identical re-introductions of previously-deleted lines, present throughout nearly every run. These results show that benchmark gains in evolutionary coding agents can arise from qualitatively different mechanisms, only some of which correspond to new algorithmic structure. EvoTrace enables more diagnostic evaluation of evolutionary coding agents beyond final benchmark scores.

  • 7 authors
·
May 18

Your Agent May Misevolve: Emergent Risks in Self-evolving LLM Agents

Advances in Large Language Models (LLMs) have enabled a new class of self-evolving agents that autonomously improve through interaction with the environment, demonstrating strong capabilities. However, self-evolution also introduces novel risks overlooked by current safety research. In this work, we study the case where an agent's self-evolution deviates in unintended ways, leading to undesirable or even harmful outcomes. We refer to this as Misevolution. To provide a systematic investigation, we evaluate misevolution along four key evolutionary pathways: model, memory, tool, and workflow. Our empirical findings reveal that misevolution is a widespread risk, affecting agents built even on top-tier LLMs (e.g., Gemini-2.5-Pro). Different emergent risks are observed in the self-evolutionary process, such as the degradation of safety alignment after memory accumulation, or the unintended introduction of vulnerabilities in tool creation and reuse. To our knowledge, this is the first study to systematically conceptualize misevolution and provide empirical evidence of its occurrence, highlighting an urgent need for new safety paradigms for self-evolving agents. Finally, we discuss potential mitigation strategies to inspire further research on building safer and more trustworthy self-evolving agents. Our code and data are available at https://github.com/ShaoShuai0605/Misevolution . Warning: this paper includes examples that may be offensive or harmful in nature.

  • 11 authors
·
Sep 30, 2025 2

When Edit Flows are Edit Jumps: replicating Edit Flows and EvoFlows

Antibody lead optimization calls for a small, bounded set of edits to an existing candidate: substitutions, but also insertions and deletions. Edit-based generative models are the only ones that allocate such an edit budget without fixing the edit positions, the edit count, or the output length in advance. However, the existing approaches Edit Flows and EvoFlows did not release code or complete training specifications. Here, we show that both methods follow the same underlying process -- edits firing one at a time, at learned rates, in continuous time -- the pure-jump case of generator matching over finite sequences. With EditJumps we introduce the first open implementation of this framework, with a single generalist antibody editor trained on 1.66M Observed Antibody Space homolog pairs to propose homolog-like variants of a seed sequence, editing unseen leads zero-shot, without the per-family retraining original approaches require. Replicating this system from scratch exposes why open code is essential for generative biology: reconciling published edit distributions required reverse-engineering an undocumented rate-scaling hyperparameter that dictates realized mutation counts. Moreover, we show that published evaluation metrics are highly sensitive to reference sample size, frequently flipping method rankings. We release our full codebase, automated test suite, and configurations at: https://github.com/VisiumCH/editjumps

  • 6 authors
·
Sep 15

VERSE: Verified Self-Evolving Optimizer for Agent Harnesses

Harness evolution improves an LLM agent's prompts, tools, and workflow, while the optimizer's own tools and procedures often remain fixed. We study whether an optimizer can improve another agent more effectively by also improving how it diagnoses failures, develops edits, and tests their effects. Two observations guide our design. In a controlled study, optimizer self-evolution fails to improve performance without execution-based verification, but achieves the best result of that study when verification is available. Across five executors, self-evolving optimizers build their own tools for failure analysis, verification, training audits, and workflow control. Motivated by these findings, we introduce VERSE, a Verified Self-Evolving optimizer for agent harnesses. VERSE lets the optimizer test draft edits, replay failures, and perturb suspected steps before submission, while tracking fixes and regressions across rounds. Using this feedback, the optimizer revises both the executor harness and its own prompts, skills, tools, hooks, and notes, while the weights of the optimizer and executor models stay fixed. Under a shared protocol with disjoint training, validation, and test tasks, VERSE improves all four evaluated harness optimizers on held-out SWE-rebench tasks and newer out-of-distribution tasks in five languages. Its best validation-selected harness reaches 42.3% and 37.7% accuracy, respectively, against 39.2% and 29.3% for the strongest baselines. Code is available at https://github.com/wzekai/VERSE.

  • 9 authors
·
Oct 1

Decision Tree Induction Through LLMs via Semantically-Aware Evolution

Decision trees are a crucial class of models offering robust predictive performance and inherent interpretability across various domains, including healthcare, finance, and logistics. However, current tree induction methods often face limitations such as suboptimal solutions from greedy methods or prohibitive computational costs and limited applicability of exact optimization approaches. To address these challenges, we propose an evolutionary optimization method for decision tree induction based on genetic programming (GP). Our key innovation is the integration of semantic priors and domain-specific knowledge about the search space into the optimization algorithm. To this end, we introduce LLEGO, a framework that incorporates semantic priors into genetic search operators through the use of Large Language Models (LLMs), thereby enhancing search efficiency and targeting regions of the search space that yield decision trees with superior generalization performance. This is operationalized through novel genetic operators that work with structured natural language prompts, effectively utilizing LLMs as conditional generative models and sources of semantic knowledge. Specifically, we introduce fitness-guided crossover to exploit high-performing regions, and diversity-guided mutation for efficient global exploration of the search space. These operators are controlled by corresponding hyperparameters that enable a more nuanced balance between exploration and exploitation across the search space. Empirically, we demonstrate across various benchmarks that LLEGO evolves superior-performing trees compared to existing tree induction methods, and exhibits significantly more efficient search performance compared to conventional GP approaches.

  • 3 authors
·
Mar 18, 2025

D2A: A Dataset Built for AI-Based Vulnerability Detection Methods Using Differential Analysis

Static analysis tools are widely used for vulnerability detection as they understand programs with complex behavior and millions of lines of code. Despite their popularity, static analysis tools are known to generate an excess of false positives. The recent ability of Machine Learning models to understand programming languages opens new possibilities when applied to static analysis. However, existing datasets to train models for vulnerability identification suffer from multiple limitations such as limited bug context, limited size, and synthetic and unrealistic source code. We propose D2A, a differential analysis based approach to label issues reported by static analysis tools. The D2A dataset is built by analyzing version pairs from multiple open source projects. From each project, we select bug fixing commits and we run static analysis on the versions before and after such commits. If some issues detected in a before-commit version disappear in the corresponding after-commit version, they are very likely to be real bugs that got fixed by the commit. We use D2A to generate a large labeled dataset to train models for vulnerability identification. We show that the dataset can be used to build a classifier to identify possible false alarms among the issues reported by static analysis, hence helping developers prioritize and investigate potential true positives first.

  • 9 authors
·
Feb 16, 2021

A Dataset for Distilling Knowledge Priors from Literature for Therapeutic Design

AI-driven discovery can greatly reduce design time and enhance new therapeutics' effectiveness. Models using simulators explore broad design spaces but risk violating implicit constraints due to a lack of experimental priors. For example, in a new analysis we performed on a diverse set of models on the GuacaMol benchmark using supervised classifiers, over 60\% of molecules proposed had high probability of being mutagenic. In this work, we introduce \ourdataset, a dataset of priors for design problems extracted from literature describing compounds used in lab settings. It is constructed with LLM pipelines for discovering therapeutic entities in relevant paragraphs and summarizing information in concise fair-use facts. \ourdataset~ consists of 32.3 million pairs of natural language facts, and appropriate entity representations (i.e. SMILES or refseq IDs). To demonstrate the potential of the data, we train LLM, CLIP, and LLava architectures to reason jointly about text and design targets and evaluate on tasks from the Therapeutic Data Commons (TDC). \ourdataset~is highly effective for creating models with strong priors: in supervised prediction problems that use our data as pretraining, our best models with 15M learnable parameters outperform larger 2B TxGemma on both regression and classification TDC tasks, and perform comparably to 9B models on average. Models built with \ourdataset~can be used as constraints while optimizing for novel molecules in GuacaMol, resulting in proposals that are safer and nearly as effective. We release our dataset at https://huggingface.co/datasets/medexanon/Medex{huggingface.co/datasets/medexanon/Medex}, and will provide expanded versions as available literature grows.

  • 12 authors
·
Aug 14, 2025

Agentic Bug Reproduction for Effective Automated Program Repair at Google

Bug reports often lack sufficient detail for developers to reproduce and fix the underlying defects. Bug Reproduction Tests (BRTs), tests that fail when the bug is present and pass when it has been resolved, are crucial for debugging, but they are rarely included in bug reports, both in open-source and in industrial settings. Thus, automatically generating BRTs from bug reports has the potential to accelerate the debugging process and lower time to repair. This paper investigates automated BRT generation within an industry setting, specifically at Google, focusing on the challenges of a large-scale, proprietary codebase and considering real-world industry bugs extracted from Google's internal issue tracker. We adapt and evaluate a state-of-the-art BRT generation technique, LIBRO, and present our agent-based approach, BRT Agent, which makes use of a fine-tuned Large Language Model (LLM) for code editing. Our BRT Agent significantly outperforms LIBRO, achieving a 28% plausible BRT generation rate, compared to 10% by LIBRO, on 80 human-reported bugs from Google's internal issue tracker. We further investigate the practical value of generated BRTs by integrating them with an Automated Program Repair (APR) system at Google. Our results show that providing BRTs to the APR system results in 30% more bugs with plausible fixes. Additionally, we introduce Ensemble Pass Rate (EPR), a metric which leverages the generated BRTs to select the most promising fixes from all fixes generated by APR system. Our evaluation on EPR for Top-K and threshold-based fix selections demonstrates promising results and trade-offs. For example, EPR correctly selects a plausible fix from a pool of 20 candidates in 70% of cases, based on its top-1 ranking.

  • 8 authors
·
Mar 10, 2025

Analysis of Prompt Engineering for Drug Toxicity Prediction

Clinical trials in the UK can cost up to £1.3 million, with approximately 90% drug failure rate. Toxicity is a major contributing factor in drug failure. Testing is time and cost intensive. In recent years, the use of artificial intelligence has been increasingly explored to aid in the prediction of drug toxicity, with extensive use of large language models (LLMs). However, LLMs can show considerable variation when minor changes are made to prompts, which raises concerns about their sensitivity to prompt engineering. Prompt engineering is used to optimise a prompt given to an LLM to generate the desired output. This paper proposes a method to analyse prompt engineering for drug toxicity prediction. The aim of the paper is to investigate the importance of prompt phrasing for drug toxicity prediction. LLMs were prompted to identify chemical properties of significance when predicting drug toxicity. Prompts were constructed to investigate; job role, prompt structuring, and rule interpretation. LLMs were then used to generate datasets, using the identified features from initial prompting, which were then passed to machine learning algorithms. The experiments show that the natural variance which occurs in LLMs outweighs any fine-tuning of prompts. There were, however, substantial improvements in model performance when using chemoinformatic code to extract features instead of using LLM-generated values. The proposed analysis methodology is applicable to a wide range of prompt types across different areas of bioinformatics.

  • 3 authors
·
Sep 2

Breaking, Stale, or Missing? Benchmarking Coding Agents on Project-Level Test Evolution

As production code evolves, the test suite must co-evolve to remain effective. Existing benchmarks for test evolution operate at method-level granularity with pre-paired inputs, bypassing the task of locating affected tests from the full project and excluding the need for new tests entirely. We present TEBench, the first project-level benchmark for test evolution. Given a project repository and a code-changing commit, TEBench requires systems to autonomously identify tests requiring modification, determine where new tests are needed, and produce the corresponding test patch. We construct TEBench through a four-stage pipeline over Defects4J projects, curating 314 task instances from 10 projects with developer-written ground truth. Each instance is annotated with one or more of three evolution types: Test-Breaking (tests that fail), Test-Stale (tests that pass but no longer meaningfully validate updated behavior), and Test-Missing (new tests needed for introduced behavior). We evaluate seven configurations spanning three industrial agent frameworks (Claude Code, Codex CLI, OpenCode) and six base models, alongside a heuristic baseline. All seven configurations converge on an identification F1 of 45.7% to 49.4%, revealing a shared performance ceiling across both frameworks and base models. Test-Stale is the most challenging type, averaging F1 around 36%, since configurations rely on execution failure signals and lack proactive semantic reasoning. On the update task, configurations produce highly executable test modifications whose surface form diverges substantially from ground truth. Trajectory analysis reveals a reactive "execute-fail-fix" loop that succeeds for breaking tests but structurally cannot address stale or missing tests. TEBench is available at https://github.com/iSEngLab/TEBench with a leaderboard at https://tebench-leadership.vercel.app.

  • 6 authors
·
May 6

B4: Towards Optimal Assessment of Plausible Code Solutions with Plausible Tests

Selecting the best code solution from multiple generated ones is an essential task in code generation, which can be achieved by using some reliable validators (e.g., developer-written test cases) for assistance. Since reliable test cases are not always available and can be expensive to build in practice, researchers propose to automatically generate test cases to assess code solutions. However, when both code solutions and test cases are plausible and not reliable, selecting the best solution becomes challenging. Although some heuristic strategies have been proposed to tackle this problem, they lack a strong theoretical guarantee and it is still an open question whether an optimal selection strategy exists. Our work contributes in two ways. First, we show that within a Bayesian framework, the optimal selection strategy can be defined based on the posterior probability of the observed passing states between solutions and tests. The problem of identifying the best solution is then framed as an integer programming problem. Second, we propose an efficient approach for approximating this optimal (yet uncomputable) strategy, where the approximation error is bounded by the correctness of prior knowledge. We then incorporate effective prior knowledge to tailor code generation tasks. Both theoretical and empirical studies confirm that existing heuristics are limited in selecting the best solutions with plausible test cases. Our proposed approximated optimal strategy B4 significantly surpasses existing heuristics in selecting code solutions generated by large language models (LLMs) with LLM-generated tests, achieving a relative performance improvement by up to 50% over the strongest heuristic and 246% over the random selection in the most challenging scenarios. Our code is publicly available at https://github.com/ZJU-CTAG/B4.

  • 7 authors
·
Sep 13, 2024 2

IDEAgent: Agentic Quality-Diversity Search for Research Idea Generation

Large Language Models (LLMs) have significantly automated the process of scientific discovery over the past few years. However, existing systems share one core limitation: they generate and optimize ideas independently for either Quality or Diversity. This often leads to the generation of ideas in close proximity to one another or to a large set of trivial, unsound, or unclear concepts. In this work, we instead argue that research ideation should be treated as a conjunction of both objectives and framed as a Quality-Diversity (QD) search. In line with this perspective, we introduce IDEAgent, a multi-agent framework that manages the evolution of ideas through lineages. We jointly drive Quality using multi-objective feedback for dedicated repair and refinement, while Diversity is achieved through lightweight sequential memory and explicit comparison against completed ideas, their historical ancestors, and rejected proposals. To systematically evaluate this QD conjunction, we develop Yield, a joint metric that computes the largest set of mutually diverse ideas that satisfy a predetermined quality threshold. Finally, through evaluations across 32 topics spanning 8 domains of Computer Science, we show that IDEAgent outperforms the best baseline by 3.89x on Yield, while achieving non-zero Yield on 8x more topics. We further corroborate these findings through an analysis of quality improvements, showing that repair and refinement are crucial for building logical rigor and clarity while preserving non-obviousness. To encourage future research on QD-search-based ideation, we open-source IDEAgent at https://github.com/declare-lab/IDEAgent.

ASTER: Natural and Multi-language Unit Test Generation with LLMs

Implementing automated unit tests is an important but time-consuming activity in software development. To assist developers in this task, many techniques for automating unit test generation have been developed. However, despite this effort, usable tools exist for very few programming languages. Moreover, studies have found that automatically generated tests suffer poor readability and do not resemble developer-written tests. In this work, we present a rigorous investigation of how large language models (LLMs) can help bridge the gap. We describe a generic pipeline that incorporates static analysis to guide LLMs in generating compilable and high-coverage test cases. We illustrate how the pipeline can be applied to different programming languages, specifically Java and Python, and to complex software requiring environment mocking. We conducted an empirical study to assess the quality of the generated tests in terms of code coverage and test naturalness -- evaluating them on standard as well as enterprise Java applications and a large Python benchmark. Our results demonstrate that LLM-based test generation, when guided by static analysis, can be competitive with, and even outperform, state-of-the-art test-generation techniques in coverage achieved while also producing considerably more natural test cases that developers find easy to understand. We also present the results of a user study, conducted with 161 professional developers, that highlights the naturalness characteristics of the tests generated by our approach.

  • 5 authors
·
Sep 4, 2024

DNA Sequence Classification with Compressors

Recent studies in DNA sequence classification have leveraged sophisticated machine learning techniques, achieving notable accuracy in categorizing complex genomic data. Among these, methods such as k-mer counting have proven effective in distinguishing sequences from varied species like chimpanzees, dogs, and humans, becoming a staple in contemporary genomic research. However, these approaches often demand extensive computational resources, posing a challenge in terms of scalability and efficiency. Addressing this issue, our study introduces a novel adaptation of Jiang et al.'s compressor-based, parameter-free classification method, specifically tailored for DNA sequence analysis. This innovative approach utilizes a variety of compression algorithms, such as Gzip, Brotli, and LZMA, to efficiently process and classify genomic sequences. Not only does this method align with the current state-of-the-art in terms of accuracy, but it also offers a more resource-efficient alternative to traditional machine learning methods. Our comprehensive evaluation demonstrates the proposed method's effectiveness in accurately classifying DNA sequences from multiple species. We present a detailed analysis of the performance of each algorithm used, highlighting the strengths and limitations of our approach in various genomic contexts. Furthermore, we discuss the broader implications of our findings for bioinformatics, particularly in genomic data processing and analysis. The results of our study pave the way for more efficient and scalable DNA sequence classification methods, offering significant potential for advancements in genomic research and applications.

  • 1 authors
·
Jan 25, 2024

ViroBench: Benchmarking Nucleotide Foundation Models on Viral Genomics Tasks

Nucleotide sequences constitute the fundamental genetic basis of biological systems, rendering viral genomic analysis critical for biomedical advancement. Despite progress in biological foundation models, specifically nucleotide foundation models (NFMs), the field lacks a unified standard for viral genomics to facilitate community development and enforce biosecurity constraints. To address this, we introduce ViroBench, the first comprehensive and large-scale benchmark specifically designed for NFMs in viral settings. ViroBench evaluates models across two critical dimensions: biological understanding and latent biosecurity risk, covering 18 diverse scenarios within 4 task types. Extensive evaluation of 66 NFMs across diverse architectures yields three critical conclusions. Firstly, NFMs exhibit a performance degradation in biological understanding under phylogenetic and temporal shifts, indicating weak extrapolation capabilities. Secondly, generation tasks reveal a decoupling between statistical likelihood and biological functional validity, posing latent biosecurity risks. Thirdly, controlled ablation studies reveal that taxonomic diversity in pretraining data outweighs parameter scale. Specifically, a lightweight baseline trained on diverse data achieves a 67.5% performance gain over its original model. Overall, ViroBench provides interpretable, diagnostic evaluations and a reproducible measurement framework for future research on viral nucleotide foundation models. The datasets and code are publicly available at https://github.com/QIANJINYDX/ViroBench.

  • 9 authors
·
May 24

Unsupervised Tool Evolution for Coding Agents in Data-Lake Analytics

Coding agents can answer analytical questions over a data lake by discovering, cleaning, and joining the relevant data. However, they discard this work after each question and redo it from scratch for the next one. Tool evolution, which automatically builds and refines reusable tools across tasks, is a natural fit for this repetition. Since a ground-truth label for a data-lake question requires an expert to solve it first, we consider the unsupervised setting. We propose TEAL (Tool Evolution for Analytics over data Lakes), which evolves a library of tools and usage skills for a given Worker agent without labels. Two agents propose tools from complementary evidence, an Explorer from the data lake itself and a Critic from Worker trajectories. A proposed change is kept only if the Worker adopts the tool on a rerun without extra steps and any changed answer is supported by trajectory evidence. We also introduce TEAL-Q, which generates synthetic questions for tool evolution when real ones are unavailable. We evaluate on KramaBench and LakeQA with four Worker LLMs under step budgets, which cap the number of steps the Worker may take per question. With a tight budget of 10 or 15 steps, TEAL improves every Worker on both benchmarks, lifting Sonnet-5 at 15 steps by 9.3 points on KramaBench and 21.7 points on LakeQA. A tighter budget also yields better feedback for evolution. For example, Sonnet-5's LakeQA library evolved at 20 steps and deployed unchanged at 30 steps scores 68.3, above both the baseline (59.6) and a library evolved directly at 30 steps (64.2). Additionally, a library evolved on synthetic questions performs comparably to one evolved on real questions. These results show that useful tools can be evolved without labels, and hopefully inspire future work on what to evolve and how to obtain feedback in unsupervised agent evolution.

google Google
·
Oct 18 1

QiMeng-MuPa: Mutual-Supervised Learning for Sequential-to-Parallel Code Translation

The rise of GPU-based high-performance computing (HPC) has driven the widespread adoption of parallel programming models such as CUDA. Yet, the inherent complexity of parallel programming creates a demand for the automated sequential-to-parallel approaches. However, data scarcity poses a significant challenge for machine learning-based sequential-to-parallel code translation. Although recent back-translation methods show promise, they still fail to ensure functional equivalence in the translated code. In this paper, we propose QiMeng-MuPa, a novel Mutual-Supervised Learning framework for Sequential-to-Parallel code translation, to address the functional equivalence issue. QiMeng-MuPa consists of two models, a Translator and a Tester. Through an iterative loop consisting of Co-verify and Co-evolve steps, the Translator and the Tester mutually generate data for each other and improve collectively. The Tester generates unit tests to verify and filter functionally equivalent translated code, thereby evolving the Translator, while the Translator generates translated code as augmented input to evolve the Tester. Experimental results demonstrate that QiMeng-MuPa significantly enhances the performance of the base models: when applied to Qwen2.5-Coder, it not only improves Pass@1 by up to 28.91% and boosts Tester performance by 68.90%, but also outperforms the previous state-of-the-art method CodeRosetta by 1.56 and 6.92 in BLEU and CodeBLEU scores, while achieving performance comparable to DeepSeek-R1 and GPT-4.1. Our code is available at https://github.com/kcxain/mupa.

  • 14 authors
·
Oct 21, 2025

Can LLM Generate Regression Tests for Software Commits?

Large Language Models (LLMs) have shown tremendous promise in automated software engineering. In this paper, we investigate the opportunities of LLMs for automatic regression test generation for programs that take highly structured, human-readable inputs, such as XML parsers or JavaScript interpreters. Concretely, we explore the following regression test generation scenarios for such programs that have so far been difficult to test automatically in the absence of corresponding input grammars: bullet Bug finding. Given a code change (e.g., a commit or pull request), our LLM-based approach generates a test case with the objective of revealing any bugs that might be introduced if that change is applied. bullet Patch testing. Given a patch, our LLM-based approach generates a test case that fails before but passes after the patch. This test can be added to the regression test suite to catch similar bugs in the future. We implement Cleverest, a feedback-directed, zero-shot LLM-based regression test generation technique, and evaluate its effectiveness on 22 commits to three subject programs: Mujs, Libxml2, and Poppler. For programs using more human-readable file formats, like XML or JavaScript, we found Cleverest performed very well. It generated easy-to-understand bug-revealing or bug-reproduction test cases for the majority of commits in just under three minutes -- even when only the code diff or commit message (unless it was too vague) was given. For programs with more compact file formats, like PDF, as expected, it struggled to generate effective test cases. However, the LLM-supplied test cases are not very far from becoming effective (e.g., when used as a seed by a greybox fuzzer or as a starting point by the developer).

  • 4 authors
·
Jan 19, 2025

Helping LLMs Improve Code Generation Using Feedback from Testing and Static Analysis

Large Language Models (LLMs) are one of the most promising developments in the field of artificial intelligence, and the software engineering community has readily noticed their potential role in the software development life-cycle. Developers routinely ask LLMs to generate code snippets, increasing productivity but also potentially introducing ownership, privacy, correctness, and security issues. Previous work highlighted how code generated by mainstream commercial LLMs is often not safe, containing vulnerabilities, bugs, and code smells. In this paper, we present a framework that leverages testing and static analysis to assess the quality, and guide the self-improvement, of code generated by general-purpose, open-source LLMs. First, we ask LLMs to generate C code to solve a number of programming tasks. Then we employ ground-truth tests to assess the (in)correctness of the generated code, and a static analysis tool to detect potential safety vulnerabilities. Next, we assess the models ability to evaluate the generated code, by asking them to detect errors and vulnerabilities. Finally, we test the models ability to fix the generated code, providing the reports produced during the static analysis and incorrectness evaluation phases as feedback. Our results show that models often produce incorrect code, and that the generated code can include safety issues. Moreover, they perform very poorly at detecting either issue. On the positive side, we observe a substantial ability to fix flawed code when provided with information about failed tests or potential vulnerabilities, indicating a promising avenue for improving the safety of LLM-based code generation tools.

  • 6 authors
·
Dec 19, 2024

RAGenome: Scaling Retrieval-Based Genomic Language Models to Long Contexts

The genome holds the blueprint that governs the biological properties of the cell. Consequently, advancing our knowledge of genomic function is crucial both for a broader understanding of biology and for continued biomedical advances. The success of large language models on natural language and protein sequences has motivated similar efforts on genomic data. However, standard genomic language models (gLMs) often require extremely large computational resources and still fall behind traditional methods on some downstream tasks. Recently, MSA-based pretraining has been proposed as an efficient alternative, but existing models are limited to short input contexts, restricting their use to short-range tasks, such as variant effect prediction. In this work, we present RAGenome, the first retrieval-based gLM that scales pretraining to longer contexts (100times longer than existing MSA-based gLMs), allowing it to capture both across-species evolutionary relationships and within-species longer-range interactions. Trained on whole-genome alignments from 100 vertebrates, RAGenome substantially improves the long-range capabilities of MSA-based gLMs, raising gene finding performance from 0.45 to 0.60, while remaining competitive on purely evolutionary-based tasks like prioritizing pathogenic variants. RAGenome provides competitive gLM performance at a fraction of the training cost, unifying evolutionary modeling and long-range capabilities within a single, flexible, scalable framework. Code is available at https://github.com/PanosAntoniadis/RAGenome.

  • 8 authors
·
Oct 7

Mathematical exploration and discovery at scale

AlphaEvolve is a generic evolutionary coding agent that combines the generative capabilities of LLMs with automated evaluation in an iterative evolutionary framework that proposes, tests, and refines algorithmic solutions to challenging scientific and practical problems. In this paper we showcase AlphaEvolve as a tool for autonomously discovering novel mathematical constructions and advancing our understanding of long-standing open problems. To demonstrate its breadth, we considered a list of 67 problems spanning mathematical analysis, combinatorics, geometry, and number theory. The system rediscovered the best known solutions in most of the cases and discovered improved solutions in several. In some instances, AlphaEvolve is also able to generalize results for a finite number of input values into a formula valid for all input values. Furthermore, we are able to combine this methodology with Deep Think and AlphaProof in a broader framework where the additional proof-assistants and reasoning systems provide automated proof generation and further mathematical insights. These results demonstrate that large language model-guided evolutionary search can autonomously discover mathematical constructions that complement human intuition, at times matching or even improving the best known results, highlighting the potential for significant new ways of interaction between mathematicians and AI systems. We present AlphaEvolve as a powerful new tool for mathematical discovery, capable of exploring vast search spaces to solve complex optimization problems at scale, often with significantly reduced requirements on preparation and computation time.

  • 4 authors
·
Nov 3, 2025 1

The Foundation Cracks: A Comprehensive Study on Bugs and Testing Practices in LLM Libraries

Large Language Model (LLM) libraries have emerged as the foundational infrastructure powering today's AI revolution, serving as the backbone for LLM deployment, inference optimization, fine-tuning, and production serving across diverse applications. Despite their critical role in the LLM ecosystem, these libraries face frequent quality issues and bugs that threaten the reliability of AI systems built upon them. To address this knowledge gap, we present the first comprehensive empirical investigation into bug characteristics and testing practices in modern LLM libraries. We examine 313 bug-fixing commits extracted across two widely-adopted LLM libraries: HuggingFace Transformers and vLLM.Through rigorous manual analysis, we establish comprehensive taxonomies categorizing bug symptoms into 5 types and root causes into 14 distinct categories.Our primary discovery shows that API misuse has emerged as the predominant root cause (32.17%-48.19%), representing a notable transition from algorithm-focused defects in conventional deep learning frameworks toward interface-oriented problems. Additionally, we examine 7,748 test functions to identify 7 distinct test oracle categories employed in current testing approaches, with predefined expected outputs (such as specific tensors and text strings) being the most common strategy. Our assessment of existing testing effectiveness demonstrates that the majority of bugs escape detection due to inadequate test cases (41.73%), lack of test drivers (32.37%), and weak test oracles (25.90%). Drawing from these findings, we offer some recommendations for enhancing LLM library quality assurance.

  • 7 authors
·
Jun 13, 2025

TestGenEval: A Real World Unit Test Generation and Test Completion Benchmark

Code generation models can help improve many common software tasks ranging from code completion to defect prediction. Most of the existing benchmarks for code generation LLMs focus on code authoring or code completion. Surprisingly, there has been far less effort dedicated to benchmarking software testing, despite the strong correlation between well-tested software and effective bug detection. To address this gap, we create and release TestGenEval, a large-scale benchmark to measure test generation performance. Based on SWEBench, TestGenEval comprises 68,647 tests from 1,210 code and test file pairs across 11 well-maintained Python repositories. It covers initial tests authoring, test suite completion, and code coverage improvements. Test authoring simulates the process of a developer writing a test suite from scratch, while test completion mimics the scenario where a developer aims to improve the coverage of an existing test suite. We evaluate several popular models, with sizes ranging from 7B to 405B parameters. Our detailed analysis highlights TestGenEval's contribution to a comprehensive evaluation of test generation performance. In particular, models struggle to generate high-coverage test suites, with the best model, GPT-4o, achieving an average coverage of only 35.2%. This is primarily due to models struggling to reason about execution, and their frequent assertion errors when addressing complex code paths.

  • 3 authors
·
Oct 1, 2024