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ENTITY Computational Materials Science

Computational Materials Science

PulseAugur coverage of Computational Materials Science — every cluster mentioning Computational Materials Science across labs, papers, and developer communities, ranked by signal.

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    LLM-Agent Autonomously Optimizes Crystal Graph Network for Material Property Prediction

    A research paper details how an autonomous LLM-agent successfully optimized a crystal graph network for predicting material band gaps. The agent achieved state-of-the-art accuracy on the MatBench benchmark, surpassing e…