3 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…
physics.chem-ph2023
Holistic chemical evaluation reveals pitfalls in reaction prediction models
Victor Sabanza Gil, Andres M. Bran, Malte Franke +3
The prediction of chemical reactions has gained significant interest within the machine learning community in recent years, owing to its complexity and crucial applications in chem…