Rapid and accurate molecular deprotonation energies from quantum alchemy
von Rudorff, Guido Falk, von Lilienfeld, O. Anatole
Published in Physical chemistry chemical physics : PCCP (21.05.2020)
Published in Physical chemistry chemical physics : PCCP (21.05.2020)
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Journal Article
Encrypted machine learning of molecular quantum properties
Weinreich, Jan, Falk von Rudorff, Guido, Anatole von Lilienfeld, O
Published in Machine learning: science and technology (01.06.2023)
Published in Machine learning: science and technology (01.06.2023)
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Journal Article
Reducing training data needs with minimal multilevel machine learning (M3L)
Heinen, Stefan, Khan, Danish, Falk von Rudorff, Guido, Karandashev, Konstantin, Jose Arismendi Arrieta, Daniel, Price, Alastair J A, Nandi, Surajit, Bhowmik, Arghya, Hermansson, Kersti, Anatole von Lilienfeld, O
Published in Machine learning: science and technology (01.06.2024)
Published in Machine learning: science and technology (01.06.2024)
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Journal Article
The central role of density functional theory in the AI age
Huang, Bing, von Rudorff, Guido Falk, von Lilienfeld, O Anatole
Published in Science (American Association for the Advancement of Science) (14.07.2023)
Published in Science (American Association for the Advancement of Science) (14.07.2023)
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Journal Article
Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer
Guo, Xiang-Yang, Peschel, Christopher, Watermann, Tobias, Rudorff, Guido Falk von, Sebastiani, Daniel
Published in Polymers (06.10.2017)
Published in Polymers (06.10.2017)
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Journal Article
Data enhanced Hammett-equation: reaction barriers in chemical space
Bragato, Marco, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole
Published in Chemical science (Cambridge) (02.10.2020)
Published in Chemical science (Cambridge) (02.10.2020)
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Journal Article
Dynamic Stabilization of Metal Oxide–Water Interfaces
McBriarty, Martin E, von Rudorff, Guido Falk, Stubbs, Joanne E, Eng, Peter J, Blumberger, Jochen, Rosso, Kevin M
Published in Journal of the American Chemical Society (22.02.2017)
Published in Journal of the American Chemical Society (22.02.2017)
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Journal Article
Alchemical perturbation density functional theory
von Rudorff, Guido Falk, von Lilienfeld, O. Anatole
Published in Physical review research (22.05.2020)
Published in Physical review research (22.05.2020)
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Journal Article
SELFIES and the future of molecular string representations
Krenn, Mario, Ai, Qianxiang, Barthel, Senja, Carson, Nessa, Frei, Angelo, Frey, Nathan C., Friederich, Pascal, Gaudin, Théophile, Gayle, Alberto Alexander, Jablonka, Kevin Maik, Lameiro, Rafael F., Lemm, Dominik, Lo, Alston, Moosavi, Seyed Mohamad, Nápoles-Duarte, José Manuel, Nigam, AkshatKumar, Pollice, Robert, Rajan, Kohulan, Schatzschneider, Ulrich, Schwaller, Philippe, Skreta, Marta, Smit, Berend, Strieth-Kalthoff, Felix, Sun, Chong, Tom, Gary, Falk von Rudorff, Guido, Wang, Andrew, White, Andrew D., Young, Adamo, Yu, Rose, Aspuru-Guzik, Alán
Published in Patterns (New York, N.Y.) (14.10.2022)
Published in Patterns (New York, N.Y.) (14.10.2022)
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Journal Article
Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design
Karandashev, Konstantin, Weinreich, Jan, Heinen, Stefan, Arismendi Arrieta, Daniel Jose, von Rudorff, Guido Falk, Hermansson, Kersti, von Lilienfeld, O. Anatole
Published in Journal of chemical theory and computation (12.12.2023)
Published in Journal of chemical theory and computation (12.12.2023)
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Journal Article
Machine learning the computational cost of quantum chemistry
Heinen, Stefan, Schwilk, Max, von Rudorff, Guido Falk, von Lilienfeld, O Anatole
Published in Machine learning: science and technology (01.06.2020)
Published in Machine learning: science and technology (01.06.2020)
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Journal Article
Perfluoroalkane Force Field for Lipid Membrane Environments
von Rudorff, Guido Falk, Watermann, Tobias, Sebastiani, Daniel
Published in The journal of physical chemistry. B (30.10.2014)
Published in The journal of physical chemistry. B (30.10.2014)
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Journal Article
Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry
Wehmeyer, Christoph, Falk von Rudorff, Guido, Wolf, Sebastian, Kabbe, Gabriel, Schärf, Daniel, Kühne, Thomas D, Sebastiani, Daniel
Published in The Journal of chemical physics (21.11.2012)
Published in The Journal of chemical physics (21.11.2012)
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