Diffusion-based Generative AI for Exploring Transition States from 2D Molecular Graphs

The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable performance for prediction of TS geometries. However, they require 3D conformations of reactants and products often with their appropriate orientations as input, which demands substantial efforts and…

Paper

Similar papers

© 2026 NYSGPT2525 LLC