posted on 2025-01-15, 13:09authored byAik Rui Tan, Johannes Dietschreit, Rafael Gomez-Bombarelli
The Supplementary Material contains i) an in-depth description of the computational methods (regarding MLIP architecture, eABF parameters, curated training data sets, and computation of the alanine dipeptide PMF), ii) the workflow of the uncertainty-guided sampling and data collection, iii) a comparison to previous work that combined uncertainty and MD, and iv) additional figures.