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arXiv Computation and Language By Alexander Zhao, Achuth Chandrasekhar, Amir Barati Farimani

PolyJarvis: An LLM-Orchestrated Agent for Automated All-Atom Molecular Dynamics of Amorphous Homopolymers

Read the original on arXiv Computation and Language →

PolyJarvis is an LLM‑orchestrated platform that automates all‑atom molecular dynamics simulations of amorphous homopolymers. It generates validated run plans, constructs systems with Enhanced Monte Carlo, runs dynamics in LAMMPS, and extracts target properties, all while handling failures within a fixed decision budget. Validation on seven polymers—PE, aPS, sPVC, PLLA, PEG, PEEK, and PSU—showed that 13 of 19 property comparisons met experimental acceptance criteria, though some PCFF‑based systems exhibited density and glass‑transition discrepancies.

Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv Computation and Language.

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