React-OT: Optimal Transport for Generating Transition State in Chemical Reactions

no code implementations • 20 Apr 2024 • Chenru Duan, Guan-Horng Liu, Yuanqi Du, Tianrong Chen, Qiyuan Zhao, Haojun Jia, Carla P. Gomes, Evangelos A. Theodorou, Heather J. Kulik

The RMSD and barrier height error is further improved by roughly 25% through pretraining React-OT on a large reaction dataset obtained with a lower level of theory, GFN2-xTB.

Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model

1 code implementation • 12 Apr 2023 • Chenru Duan, Yuanqi Du, Haojun Jia, Heather J. Kulik

Provided reactant and product, this model generates a TS structure in seconds instead of hours required when performing quantum chemistry-based optimizations.

Uncertainty Quantification