most citedGENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols

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physics.chem-ph2025

Teaching a Transformer to Think Like a Chemist: Predicting Nanocluster Stability

João Marcos T. Palheta, João Marcos T. Palheta, Octavio Rodrigues Filho +9

Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we com…