1.9k citations · 3.9k across the 58 of their papers we have counts for
14 papers · 1 filter
On the Covalent Fields of Molecule-Surface Interactions
Edvin Fako, Philippe Schwaller
The ambiguity of the active site, the empirical status of Brønsted-Evans-Polanyi relations, and the unpredictability of linear scaling relation breakdown are three symptoms of a si…
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…
Accelerating inverse materials design using generative diffusion models with reinforcement learning
Junwu Chen, Jeff Guo, Edvin Fako +1
Diffusion models promise to accelerate material design by directly generating novel structures with desired properties, but existing approaches typically require expensive and subs…
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…
Molecular Machine Learning in Chemical Process Design
Jan G. Rittig, Manuel Dahmen, Martin Grohe +2
We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing h…
Molecular Hypergraph Neural Networks
Junwu Chen, Philippe Schwaller
Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in mo…