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

arXiv:2404.13430v1 Announce Type: cross
Abstract: Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but challenging to be captured in experiments. Alternatively, many optimization algorithms have been developed to search for TSs computationally. Yet the cost of these algorithms driven by quantum chemistry methods (usually density functional theory) is still high, posing challenges for their applications in building large reaction networks for reaction exploration. Here we developed React-OT, an optimal transport approach for …

abstract algorithms arxiv chemistry cost cs.lg designing key optimization physics.chem-ph quantum quantum chemistry react search state transition transport type understanding