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Material Type: Artigo
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SchNet – A deep learning architecture for molecules and materialsSchütt, K. T. ; Sauceda, H. E. ; Kindermans, P.-J. ; Tkatchenko, A. ; Müller, K.-R.The Journal of chemical physics, 2018-06, Vol.148 (24), p.241722-241722 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Alchemical and structural distribution based representation for universal quantum machine learningFaber, Felix A. ; Christensen, Anders S. ; Huang, Bing ; von Lilienfeld, O. AnatoleThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241717-241717 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Time-lagged autoencoders: Deep learning of slow collective variables for molecular kineticsWehmeyer, Christoph ; Noé, FrankThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241703-241703 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)Ribeiro, João Marcelo Lamim ; Bravo, Pablo ; Wang, Yihang ; Tiwary, PratyushThe Journal of chemical physics, 2018-08, Vol.149 (7), p.072301-072301 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Automatic selection of atomic fingerprints and reference configurations for machine-learning potentialsImbalzano, Giulio ; Anelli, Andrea ; Giofré, Daniele ; Klees, Sinja ; Behler, Jörg ; Ceriotti, MicheleThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241730-241730 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Perspective on integrating machine learning into computational chemistry and materials scienceWestermayr, Julia ; Gastegger, Michael ; Schütt, Kristof T. ; Maurer, Reinhard J.The Journal of chemical physics, 2021-06, Vol.154 (23), p.230903-230903 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentialsGastegger, M. ; Schwiedrzik, L. ; Bittermann, M. ; Berzsenyi, F. ; Marquetand, P.The Journal of chemical physics, 2018-06, Vol.148 (24), p.241709-241709 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Sparse learning of stochastic dynamical equationsBoninsegna, Lorenzo ; Nüske, Feliks ; Clementi, CeciliaThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241723-241723 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Natural triple excitations in local coupled cluster calculations with pair natural orbitalsRiplinger, Christoph ; Sandhoefer, Barbara ; Hansen, Andreas ; Neese, FrankThe Journal of chemical physics, 2013-10, Vol.139 (13), p.134101-134101 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ionsZeron, I. M. ; Abascal, J. L. F. ; Vega, C.The Journal of chemical physics, 2019-10, Vol.151 (13) [Periódico revisado por pares]Texto completo disponível |