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Machine learning coarse-grained potentials of protein thermodynamics.
Nat Commun. 2023 Sep 15;14(1):5739. doi: 10.1038/s41467-023-41343-1.
Nat Commun. 2023.
PMID: 37714883
Free PMC article.
Class imbalance should not throw you off balance: Choosing the right classifiers and performance metrics for brain decoding with imbalanced data.
Thölke P, Mantilla-Ramos YJ, Abdelhedi H, Maschke C, Dehgan A, Harel Y, Kemtur A, Mekki Berrada L, Sahraoui M, Young T, Bellemare Pépin A, El Khantour C, Landry M, Pascarella A, Hadid V, Combrisson E, O'Byrne J, Jerbi K.
Thölke P, et al.
Neuroimage. 2023 Aug 15;277:120253. doi: 10.1016/j.neuroimage.2023.120253. Epub 2023 Jun 28.
Neuroimage. 2023.
PMID: 37385392
Free article.
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TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations.
Pelaez RP, Simeon G, Galvelis R, Mirarchi A, Eastman P, Doerr S, Thölke P, Markland TE, Fabritiis G.
Pelaez RP, et al. Among authors: tholke p.
ArXiv [Preprint]. 2024 Apr 25:arXiv:2402.17660v2.
ArXiv. 2024.
PMID: 38463504
Free PMC article.
Preprint.
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