A Priori Sampling of Transition States with Guided Diffusion
Transition states, the first-order saddle points on the potential energy surfaces, govern the kinetics and mechanisms of chemical reactions and conformational changes. Locating them is challenging because transition pathways are topologically complex and can proceed via an ensemble of diverse routes. Existing methods address these challenges by introducing heuristic assumptions about the pathway or reaction coordinates, which limits their applicability when a good initial guess is unavailable or when the guess precludes alternative, potentially relevant pathways. We propose to bypass such heuristic limitations by introducing ASTRA, A Priori Sampling of TRAnsition States with Guided Diffus...
| Authors | Hyukjun Lim, Soojung Yang, Lucas Pinède et al. |
|---|---|
| Primary category | physics.chem-ph |
| Published | 26 March 2026 |
| Last updated at source | 28 April 2026 |
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