Benjamin Van Durme
Publications
Can Coding Agents Reproduce Findings in Computational Materials Science?
Large language models are increasingly deployed as autonomous coding agents and have achieved remarkably strong performance on software engineering benchmarks. However, it is unclear whether such success transfers to computational scientific workflows, where tasks require not only strong coding ability, but also the ability to navigate complex, domain-specific procedures and to interpret results in the context of scientific claims. To address this question, we present AutoMat, a benchmark for evaluating LLM-based agents' ability to reproduce claims from computational materials science. AutoMat poses three interrelated challenges: recovering underspecified computational procedures, navigating specialized toolchains, and determining whether the resulting evidence supports a claim. By working closely with subject matter experts, we curate a set of claims from real materials science papers to test whether coding agents can recover and execute the end-to-end workflow needed to support (or undermine) such claims. We then evaluate multiple representative coding agent settings across several foundation models. Our results show that current LLM-based agents obtain low overall success rates on AutoMat, with the best-performing setting achieving a success rate of only 54.1%. Error analysis further reveals that agents perform worst when workflows must be reconstructed from paper text alone and that they fail primarily due to incomplete procedures, methodological deviations, and execution fragility. Taken together, these findings position AutoMat as both a benchmark for computational scientific reproducibility and a tool for diagnosing the current limitations of agentic systems in AI-for-science settings.
Many-Tier Instruction Hierarchy in LLM Agents
Large language model agents receive instructions from many sources-system messages, user prompts, tool outputs, and more-each carrying different levels of trust and authority. When these instructions conflict, models must reliably follow the highest-privilege instruction to remain safe and effective. The dominant paradigm, instruction hierarchy (IH), assumes a fixed, small set of privilege levels (typically fewer than five) defined by rigid role labels (e.g., system > user). This is inadequate for real-world agentic settings, where conflicts can arise across far more sources and contexts. In this work, we propose Many-Tier Instruction Hierarchy (ManyIH), a paradigm for resolving instruction conflicts among instructions with arbitrarily many privilege levels. We introduce ManyIH-Bench, the first benchmark for ManyIH. ManyIH-Bench requires models to navigate up to 12 levels of conflicting instructions with varying privileges, comprising 853 agentic tasks (427 coding and 426 instruction-following). ManyIH-Bench composes constraints developed by LLMs and verified by humans to create realistic and difficult test cases spanning 46 real-world agents. Our experiments show that even the current frontier models perform poorly (~40% accuracy) when instruction conflict scales. This work underscores the urgent need for methods that explicitly target fine-grained, scalable instruction conflict resolution in agentic settings.
CRISP: Characterizing Relative Impact of Scholarly Publications
Assessing a cited paper's impact is typically done by analyzing its citation context in isolation within the citing paper. While this focuses on the most directly relevant text, it prevents relative comparisons across all the works a paper cites. We propose CRISP, which instead jointly ranks all cited papers within a citing paper using large language models (LLMs). To mitigate LLMs' positional bias, we rank each list three times in a randomized order and aggregate the impact labels through majority voting. This joint approach leverages the full citation context, rather than evaluating citations independently, to more reliably distinguish impactful references. CRISP outperforms a prior state-of-the-art impact classifier by +9.5% accuracy and +8.3% F1 on a dataset of human-annotated citations. CRISP further gains efficiency through fewer LLM calls and performs competitively with an open-source model, enabling scalable, cost-effective citation impact analysis. We release our rankings, impact labels, and codebase to support future research.
Does Reasoning Make Search More Fair? Comparing Fairness in Reasoning and Non-Reasoning Rerankers
While reasoning rerankers, such as Rank1, have demonstrated strong abilities in improving ranking relevance, it is unclear how they perform on other retrieval qualities such as fairness. We conduct the first systematic comparison of fairness between reasoning and non-reasoning rerankers. Using the TREC 2022 Fair Ranking Track dataset, we evaluate six reranking models across multiple retrieval settings and demographic attributes. Our findings demonstrate reasoning neither improve nor harm fairness compared to non-reasoning approaches. Our fairness metric, Attention-Weighted Rank Fairness (AWRF) remained stable (0.33-0.35) across all models, even as relevance varies substantially (nDCG 0.247-1.000). Demographic breakdown analysis revealed fairness gaps for geographic attributes regardless of model architecture. These results indicate that future work in specializing reasoning models to be aware of fairness attributes could lead to improvements, as current implementations preserve the fairness characteristics of their input ranking.
Conformal Thinking: Risk Control for Reasoning on a Compute Budget
Reasoning Large Language Models (LLMs) enable test-time scaling, with dataset-level accuracy improving as the token budget increases, motivating adaptive reasoning -- spending tokens when they improve reliability and stopping early when additional computation is unlikely to help. However, setting the token budget, as well as the threshold for adaptive reasoning, is a practical challenge that entails a fundamental risk-accuracy trade-off. We re-frame the budget setting problem as risk control, limiting the error rate while minimizing compute. Our framework introduces an upper threshold that stops reasoning when the model is confident (risking incorrect output) and a novel parametric lower threshold that preemptively stops unsolvable instances (risking premature stoppage). Given a target risk and a validation set, we use distribution-free risk control to optimally specify these stopping mechanisms. For scenarios with multiple budget controlling criteria, we incorporate an efficiency loss to select the most computationally efficient exiting mechanism. Empirical results across diverse reasoning tasks and models demonstrate the effectiveness of our risk control approach, demonstrating computational efficiency gains from the lower threshold and ensemble stopping mechanisms while adhering to the user-specified risk target.