3 accepted papers
Materials science research requires multi-step reasoning and precise material informatics retrieval, where minor errors can propagate into significant failures in downstream experiments. Despite their general success, Large Language Models (LLMs) often struggle with hallucinations, handling domain-s
Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and an over-reliance on error-based metrics tied to specific density functional theory (DFT) references. We introduce MLIP…
Most reinforcement learning algorithms seek a single optimal strategy that solves a given task. However, it can often be valuable to learn a diverse set of solutions, for instance, to make an agent's interaction with users more engaging, or improve the robustness of a policy to an unexpected perturb…