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20242026
most citedAceFF: A State-of-the-Art Machine Learning Potential for Small Molecules

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cs.LG2024

TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations

Raul P. Pelaez, Guillem Simeon, Raimondas Galvelis +6

Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents subs…