6 citations · 8 across the 7 of their papers we have counts for
4 papers · 1 filter
MoleCLUEs: Molecular Conformers Maximally In-Distribution for Predictive Models
Michael Maser, Natasa Tagasovska, Jae Hyeon Lee +1
Structure-based molecular ML (SBML) models can be highly sensitive to input geometries and give predictions with large variance. We present an approach to mitigate the challenge of…
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…
BOtied: Multi-objective Bayesian optimization with tied multivariate ranks
Ji Won Park, Nataša Tagasovska, Michael Maser +2
Many scientific and industrial applications require the joint optimization of multiple, potentially competing objectives. Multi-objective Bayesian optimization (MOBO) is a sample-e…
SupSiam: Non-contrastive Auxiliary Loss for Learning from Molecular Conformers
Michael Maser, Ji Won Park, Joshua Yao-Yu Lin +3
We investigate Siamese networks for learning related embeddings for augmented samples of molecular conformers. We find that a non-contrastive (positive-pair only) auxiliary task ai…