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physics.comp-ph2025★ 1 cited
clusttraj: A Solvent-Informed Clustering Tool for Molecular Modeling
Rafael Bicudo Ribeiro, Henrique Musseli Cezar
Clustering techniques are consolidated as a powerful strategy for analyzing the extensive data generated from molecular modeling. In particular, some tools have been developed to c…
physics.comp-ph2025★ 2 cited
Learning atomic forces from uncertainty-calibrated adversarial attacks
Henrique Musseli Cezar, Tilmann Bodenstein, Henrik Andersen Sveinsson +3
Adversarial approaches, which intentionally challenge machine learning models by generating difficult examples, are increasingly being adopted to improve machine learning interatom…