2 papers
physics.chem-ph2024
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
Chenru Duan, Guan-Horng Liu, Yuanqi Du +6
Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but challenging to be captured in experiments. Alternativ…
physics.chem-ph2024
Many-body Expansion Based Machine Learning Models for Octahedral Transition Metal Complexes
Ralf Meyer, Daniel Benjamin Kasman Chu, Heather J. Kulik
Graph-based machine learning models for materials properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simple…