MLIPilot
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Related Articles from SNS
MLIPilot: LLM-Driven Auto-Research for Machine-Learned Interatomic Potentials
arXiv:2605.30889v1 Announce Type: new Abstract: Constructing production-quality machine-learned interatomic potentials (MLIPs) requires balancing accuracy, dynamical stability, and computational throughput under constraints that are not captured by a single training loss. We introduce MLIPilot, an auto-research framework in which tool-calling large language models propose hypotheses, edit MLIP training code, launch HPC jobs, and accept or revert changes using a fixed, physically constrained...
MLIPilot: LLM-Driven Auto-Research for Machine-Learned Interatomic Potentials
arXiv:2605.30889v1 Announce Type: cross Abstract: Constructing production-quality machine-learned interatomic potentials (MLIPs) requires balancing accuracy, dynamical stability, and computational throughput under constraints that are not captured by a single training loss. We introduce MLIPilot, an auto-research framework in which tool-calling large language models propose hypotheses, edit MLIP training code, launch HPC jobs, and accept or revert changes using a fixed, physically...