Výsledky vyhledávání - Alexandre Tkatchenko

Nonstabilizerness in molecular bonding Autor Matthieu Sarkis, Alexandre Tkatchenko

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Non-local interactions determine local structure and lithium diffusion in solid electrolytes Autor Swastika Banerjee, Alexandre Tkatchenko

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Power of the Many‐Body Force: Magnitudes and Angles of Atomic Van der Waals Dispersion Forces in Extended Molecular Systems Autor Raul Ian Sosa, Mario Galante, Alexandre Tkatchenko

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TIHI Toolkit: A Peak Finder and Analyzer for Spectroscopic Data Autor Kyunghoon Han, Ariadni Boziki, Alexandre Tkatchenko, Joshua T. Berryman

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QCell: comprehensive quantum-mechanical dataset spanning diverse biomolecular fragments Autor Adil Kabylda, Sergio Suárez-Dou, Nils Davoine, Florian N Brünig, Alexandre Tkatchenko

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Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors Autor Miguel Gallegos, Valentin Vassilev-Galindo, Igor Poltavsky, Ángel Martín Pendás, Alexandre Tkatchenko

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Machine learning surrogate models of many-body dispersion interactions in polymer melts Autor Zhaoxiang Shen, Raúl I Sosa, Jakub Lengiewicz, Alexandre Tkatchenko, Stéphane P A Bordas

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Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling Autor Alessio Fallani, Ramil Nugmanov, Jose Arjona-Medina, Jörg Kurt Wegner, Alexandre Tkatchenko, Kostiantyn Chernichenko

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Machine learning in the prediction of human wellbeing Autor Ekaterina Oparina, Caspar Kaiser, Niccolò Gentile, Alexandre Tkatchenko, Andrew E. Clark, Jan-Emmanuel De Neve, Conchita D’Ambrosio

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Atomic orbits in molecules and materials for improving machine learning force fields Autor Anton Charkin-Gorbulin, Artem Kokorin, Huziel E Sauceda, Stefan Chmiela, Claudio Quarti, David Beljonne, Alexandre Tkatchenko, Igor Poltavsky

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Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions Autor Mirela Puleva, Leonardo Medrano Sandonas, Balázs D. Lőrincz, Jorge Charry, David M. Rogers, Péter R. Nagy, Alexandre Tkatchenko

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