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Open access Oct 2026

Agentic, Autonomous Design Evolution of Machine-Learned Interatomic Potentials

Recent AI systems can autonomously execute scientific workflows and empirical software tasks. We investigate whether an autonomous agent can use evaluation feedback to iteratively develop a scientific model. To address this question, we developed AutoResearch-MLIP, a research protocol in which the agent follows prede...

Mu-Yu Lu, Dan-Yang Chen, Fan Yu et al. · 0 citations

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