CatWalk: Reaction Pathway Generation and Transition State Sampling via Score-based Diffusion Models
Computing transition states for heterogeneous catalyst surface reactions is computationally demanding due to the relatively high cost in precisely locating a saddle point using ab initio electronic structure calculations. In this work, we present a new generative score-based diffusion model—CatWalk—that predicts the in...
Teerachote Pakornchote, Nima Karimitari, Jacob Clary et al.
· ChemRxiv · 0 citations