101 citations · 216 across the 10 of their papers we have counts for
3 papers · 1 filter
Antibody DomainBed: Out-of-Distribution Generalization in Therapeutic Protein Design
Nataša Tagasovska, Ji Won Park, Matthieu Kirchmeyer +8
Machine learning (ML) has demonstrated significant promise in accelerating drug design. Active ML-guided optimization of therapeutic molecules typically relies on a surrogate model…
Structure-based drug design by denoising voxel grids
Pedro O. Pinheiro, Arian Jamasb, Omar Mahmood +2
We present VoxBind, a new score-based generative model for 3D molecules conditioned on protein structures. Our approach represents molecules as 3D atomic density grids and leverage…
RNA-FrameFlow: Flow Matching for de novo 3D RNA Backbone Design
Rishabh Anand, Chaitanya K. Joshi, Alex Morehead +7
We introduce RNA-FrameFlow, the first generative model for 3D RNA backbone design. We build upon SE(3) flow matching for protein backbone generation and establish protocols for dat…