EvoMD-LLM: Learning the Language of Species Evolution in Reactive Molecular Dynamics

arXiv:2605.29394v1 Announce Type: new Abstract: While large language models (LLMs) excel at static scientific reasoning, they struggle to model the temporal structure of dynamic physical processes. We present EvoMD-LLM (Evolutionary Molecular Dynamics Large Language Model), a framework that reformulates species-level molecular dynamics as a symbolic temporal language modeling problem. Reactive MD trajectories are discretized into sequences of molecular events, where each token represents a chemical species augmented with its persistence duration, enabling standard autoregressive LLMs to learn

Source: arXiv cs.AI — read the full report at the original publisher.

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