2 papers
physics.chem-ph2024
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…
cs.LG2024
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. Desp…