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Supplementary Material

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posted on 2025-05-08, 12:05 authored by Alessandro Coretti, Sebastian Falkner, Phillip Geissler, Christoph Dellago
The supplementary material contains details on the network architecture and explains how to handle symmetries during training and inference, the training dataset, protocols and metrics and additional results obtained with different hyperparameters for training. It also contains a qualitative analysis of the relation between high-weight generated configurations and the difference in energy and positions between source and generated configurations.

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    Journal of Chemical Physics

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