71 citations · 126 across the 9 of their papers we have counts for
3 papers · 1 filter
3DReact: Geometric deep learning for chemical reactions
Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne +4
Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficie…
DockGame: Cooperative Games for Multimeric Rigid Protein Docking
Vignesh Ram Somnath, Pier Giuseppe Sessa, Maria Rodriguez Martinez +1
Protein interactions and assembly formation are fundamental to most biological processes. Predicting the assembly structure from constituent proteins -- referred to as the protein…
Aligned Diffusion Schrödinger Bridges
Vignesh Ram Somnath, Matteo Pariset, Ya-Ping Hsieh +3
Diffusion Schrödinger bridges (DSB) have recently emerged as a powerful framework for recovering stochastic dynamics via their marginal observations at different time points. Despi…