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Electronic excited states in deep variational Monte Carlo.
Entwistle MT, Schätzle Z, Erdman PA, Hermann J, Noé F. Entwistle MT, et al. Among authors: noe f. Nat Commun. 2023 Jan 17;14(1):274. doi: 10.1038/s41467-022-35534-5. Nat Commun. 2023. PMID: 36650151 Free PMC article.
Variational Approach to Molecular Kinetics.
Nüske F, Keller BG, Pérez-Hernández G, Mey AS, Noé F. Nüske F, et al. Among authors: noe f. J Chem Theory Comput. 2014 Apr 8;10(4):1739-52. doi: 10.1021/ct4009156. Epub 2014 Mar 6. J Chem Theory Comput. 2014. PMID: 26580382
TorchMD: A Deep Learning Framework for Molecular Simulations.
Doerr S, Majewski M, Pérez A, Krämer A, Clementi C, Noe F, Giorgino T, De Fabritiis G. Doerr S, et al. Among authors: noe f. J Chem Theory Comput. 2021 Apr 13;17(4):2355-2363. doi: 10.1021/acs.jctc.0c01343. Epub 2021 Mar 17. J Chem Theory Comput. 2021. PMID: 33729795 Free PMC article.
Neural mode jump Monte Carlo.
Sbailò L, Dibak M, Noé F. Sbailò L, et al. Among authors: noe f. J Chem Phys. 2021 Feb 21;154(7):074101. doi: 10.1063/5.0032346. J Chem Phys. 2021. PMID: 33607895
310 results