most citedReflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

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cs.CL2024

Adsorb-Agent: Autonomous Identification of Stable Adsorption Configurations via Large Language Model Agent

Janghoon Ock, Radheesh Sharma Meda, Tirtha Vinchurkar +2

Adsorption energy is a key reactivity descriptor in catalysis. Determining adsorption energy requires evaluating numerous adsorbate-catalyst configurations, making it computational…