35 citations · 37 across the 4 of their papers we have counts for
4 papers
ProxelGen: Generating Proteins as 3D Densities
Felix Faltings, Hannes Stark, Regina Barzilay +1
We develop ProxelGen, a protein structure generative model that operates on 3D densities as opposed to the prevailing 3D point cloud representations. Representing proteins as voxel…
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
Majdi Hassan, Nikhil Shenoy, Jungyoon Lee +3
Predicting low-energy molecular conformations given a molecular graph is an important but challenging task in computational drug discovery. Existing state-of-the-art approaches eit…
Transition Path Sampling with Boltzmann Generator-based MCMC Moves
Michael Plainer, Hannes Stärk, Charlotte Bunne +1
Sampling all possible transition paths between two 3D states of a molecular system has various applications ranging from catalyst design to drug discovery. Current approaches to sa…
Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design
Ilia Igashov, Hannes Stärk, Clément Vignac +5
Fragment-based drug discovery has been an effective paradigm in early-stage drug development. An open challenge in this area is designing linkers between disconnected molecular fra…