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Supplementary Material for: Enhanced sampling of robust molecular datasets with uncertainty-based collective variables

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posted on 2025-01-15, 13:09 authored by Aik 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.

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