Chemical Engineering | Machine Learning | Quantum Chemistry Reinforcement Learning for Traversing Chemical Structure Space: Optimizing Transition States and Minimum Energy Paths of Molecules. January 3, 2024
Bioinformatics | Chemical Physics | Computational Chemistry State predictive information bottleneck. April 9, 2021
Green Energy | Material Science | Quantum Chemistry QM-symex, update of the QM-sym database with excited state information for 173 kilo molecules. November 19, 2020