Rafael Gómez-Bombarelli

Think While You Generate: Discrete Diffusion with Planned Denoising

arXiv 2024

Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation

arXiv 2024

Chemically Transferable Generative Backmapping of Coarse-Grained Proteins

arXiv 2023

Differentiable Simulations for Enhanced Sampling of Rare Events

arXiv 2023

Convolutional Networks on Graphs for Learning Molecular Fingerprints

convolutional-networks-on-graphs-for-learning-1

Johannes C. B. Dietschreit

Juno Nam

Soojung Yang

Alan Aspuru-Guzik

Andrew Campbell

David Duvenaud

Dougal Maclaurin

Hannes Stärk

Jorge Aguilera-Iparraguirre

Lukáš Grajciar