most citedKnown Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules

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physics.chem-ph2026

Harnessing AtomisticSkills for Agentic Atomistic Research

Bowen Deng, Bohan Li, Matthew Cox +20

Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabi…