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20182025
most citedMolecular Contrastive Learning of Representations via Graph Neural Networks

887 citations · 1k across the 10 of their papers we have counts for

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cs.CL2024★ 5 cited

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…