Examinant per Autoria "Varela-Rial, Alejandro"
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Ítem Accés Obert NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanics(American Chemical Society (ACS), 2023) Galvelis, Raimondas; Varela-Rial, Alejandro; Doerr, Stefan, 1987-; Fino, Roberto; Eastman, Peter; Markland, Thomas E.; Chodera, John D.; De Fabritiis, Gianni
Ítem Accés Obert PlayMolecule glimpse: understanding protein-ligand property predictions with interpretable neural networks(American Chemical Society (ACS), 2022) Varela-Rial, Alejandro; Maryanow, Iain; Majewski, Maciej; Doerr, Stefan, 1987-; Schapin, Nikolai; Jiménez Luna, José, 1993-; De Fabritiis, Gianni