2 papers
physics.chem-ph2026
A Priori Sampling of Transition States with Guided Diffusion
Hyukjun Lim, Soojung Yang, Lucas Pinède +3
Transition states, the first-order saddle points on the potential energy surfaces, govern the kinetics and mechanisms of chemical reactions and conformational changes. Locating the…
physics.chem-ph2025
Transferable Learning of Reaction Pathways from Geometric Priors
Juno Nam, Miguel Steiner, Max Misterka +3
Identifying minimum-energy paths (MEPs) is crucial for understanding chemical reaction mechanisms but remains computationally demanding. We introduce MEPIN, a scalable machine-lear…