274 citations · 389 across the 18 of their papers we have counts for
3 papers · 1 filter
3D molecule generation by denoising voxel grids
Pedro O. Pinheiro, Joshua Rackers, Joseph Kleinhenz +6
We propose a new score-based approach to generate 3D molecules represented as atomic densities on regular grids. First, we train a denoising neural network that learns to map from…
PropertyDAG: Multi-objective Bayesian optimization of partially ordered, mixed-variable properties for biological sequence design
Ji Won Park, Samuel Stanton, Saeed Saremi +6
Bayesian optimization offers a sample-efficient framework for navigating the exploration-exploitation trade-off in the vast design space of biological sequences. Whereas it is poss…
Automatic design of novel potential 3CL and PL inhibitors
Timothy Atkinson, Saeed Saremi, Faustino Gomez +1
With the goal of designing novel inhibitors for SARS-CoV-1 and SARS-CoV-2, we propose the general molecule optimization framework, Molecular Neural Assay Search (MONAS), consisting…