Adversarial Attacks on Uncertainty Enable Active Learning for Neural Network Potentials. - Daniel Schwalbe-Koda; Aik Rui Tan; Rafael Gómez-Bombarelli (CoRR, 2021)

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)

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