Michael Maser — accepted AI-conference papers

2024

BOtied: Multi-objective Bayesian optimization with tied multivariate ranks

Ji Won Park, Natasa Tagasovska, Michael Maser, Stephen Ra, Kyunghyun Cho

ICML 2024poster

Many scientific and industrial applications require the joint optimization of multiple, potentially competing objectives. Multi-objective Bayesian optimization (MOBO) is a sample-efficient framework for identifying Pareto-optimal solutions. At the heart of MOBO is the acquisition function, which det…

Cited by 3 Source ↗PDF ↗code ↗Scholar ↗

2023

3D molecule generation by denoising voxel grids

Pedro O. Pinheiro, Joshua Rackers, joseph Kleinhenz, Michael Maser, Omar Mahmood, Andrew Martin Watkins +3

NeurIPS 2023poster

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 a smooth distribution of noisy molecules to the distribution of real molecules. Then, we follow the _neural empirical Ba…

Cited by 20 Source ↗PDF ↗code ↗Scholar ↗