Differentiable Simulations for Enhanced Sampling of Rare Events. - Martin Sípka; Johannes C. B. Dietschreit; Lukás Grajciar; Rafael Gómez-Bombarelli (ICML, 2023)

Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles. - Aik Rui Tan; Shingo Urata; Samuel Goldman; Johannes C. B. Dietschreit; Rafael Gómez-Bombarelli (CoRR, 2023)

Learning Collective Variables for Protein Folding with Labeled Data Augmentation through Geodesic Interpolation. - Soojung Yang; Juno Nam; Johannes C. B. Dietschreit; Rafael Gómez-Bombarelli (CoRR, 2024)

Enhanced sampling of robust molecular datasets with uncertainty-based collective variables. - Aik Rui Tan; Johannes C. B. Dietschreit; Rafael Gómez-Bombarelli (CoRR, 2024)

Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials. - Maximilian X. Tiefenbacher; Brigitta Bachmair; Cheng Giuseppe Chen; Julia Westermayr; Philipp Marquetand; Johannes C. B. Dietschreit; Leticia González (CoRR, 2025)