AIBullisharXiv – CS AI · 14h ago6/10
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EvoMD-LLM: Learning the Language of Species Evolution in Reactive Molecular Dynamics
Researchers introduce EvoMD-LLM, a framework that adapts large language models to predict molecular dynamics by treating chemical reactions as temporal sequences with duration-aware tokens. The model achieves 66.14% accuracy on prediction tasks and demonstrates the ability to generate explanations for its predictions without explicit supervision, suggesting LLMs can effectively ground themselves in physical simulations through symbolic temporal modeling.