most citedCO Adsorption Sites on Interstellar Water Ices Explored with Machine Learning Potentials. Binding energy distributions and snowline

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physics.chem-ph2026

Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry

Samir Darouich, Jacob W. Toney, Weiliang Luo +3

Transition states (TSs) govern the rates and outcomes of chemical reactions, making their accurate prediction a central challenge in computational chemistry. Although recent machin…