22 citations · 52 across the 6 of their papers we have counts for
6 papers
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…
Unbalanced Diffusion Schrödinger Bridge
Matteo Pariset, Ya-Ping Hsieh, Charlotte Bunne +2
Schrödinger bridges (SBs) provide an elegant framework for modeling the temporal evolution of populations in physical, chemical, or biological systems. Such natural processes are c…
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…
Multi-Scale Representation Learning on Proteins
Vignesh Ram Somnath, Charlotte Bunne, Andreas Krause
Proteins are fundamental biological entities mediating key roles in cellular function and disease. This paper introduces a multi-scale graph construction of a protein -- HoloProt -…
The Schrödinger Bridge between Gaussian Measures has a Closed Form
Charlotte Bunne, Ya-Ping Hsieh, Marco Cuturi +1
The static optimal transport problem between Gaussians seeks to recover an optimal map, or more generally a coupling, to morph a Gaussian into another. It has been…
Fast Projection Onto Convex Smooth Constraints
Ilnura Usmanova, Maryam Kamgarpour, Andreas Krause +1
The Euclidean projection onto a convex set is an important problem that arises in numerous constrained optimization tasks. Unfortunately, in many cases, computing projections is co…