2 papers
physics.chem-ph2026
Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields
Rémi Schlama, Philippe Schwaller
Mapping reaction pathways and transition states (TS) is fundamental to chemistry but computationally expensive at scale. The minimum energy pathway (MEP) dictates reaction rates an…
physics.chem-ph2025
Swarm Intelligence for Chemical Reaction Optimisation
Rémi Schlama, Joshua W. Sin, Ryan P. Burwood +3
Chemical reaction optimisation is essential for synthetic chemistry and pharmaceutical development, demanding the extensive exploration of many reaction parameters to achieve effic…