Quantum Machine Learning in Chemical Compound Space von von Lilienfeld, O Anatole

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Quantum machine learning using atom-in-molecule-based fragments selected on the fly von Huang, Bing, von Lilienfeld, O. Anatole

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Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity von Huang, Bing, von Lilienfeld, O. Anatole

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FCHL revisited: Faster and more accurate quantum machine learning von Christensen, Anders S., Bratholm, Lars A., Faber, Felix A., Anatole von Lilienfeld, O.

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Ab Initio Machine Learning in Chemical Compound Space von Huang, Bing, von Lilienfeld, O. Anatole

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Introduction: Machine Learning at the Atomic Scale von Ceriotti, Michele, Clementi, Cecilia, Anatole von Lilienfeld, O

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Machine learning of molecular electronic properties in chemical compound space von Montavon, Grégoire, Rupp, Matthias, Gobre, Vivekanand, Vazquez-Mayagoitia, Alvaro, Hansen, Katja, Tkatchenko, Alexandre, Müller, Klaus-Robert, Anatole von Lilienfeld, O

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Machine learning based energy-free structure predictions of molecules, transition states, and solids von Lemm, Dominik, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

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Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry von Rupp, Matthias, von Lilienfeld, O. Anatole, Burke, Kieron

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Machine learning meets volcano plots: computational discovery of cross-coupling catalysts von Meyer, Benjamin, Sawatlon, Boodsarin, Heinen, Stefan, von Lilienfeld, O Anatole, Corminboeuf, Clémence

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Rapid and accurate molecular deprotonation energies from quantum alchemy von von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

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Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids von Anatole von Lilienfeld, O., Tkatchenko, Alexandre

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Retrospective on a decade of machine learning for chemical discovery von von Lilienfeld, O. Anatole, Burke, Kieron

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Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions von Kilaj, Ardita, Wang, Jia, Straňák, Patrik, Schwilk, Max, Rivero, Uxía, Xu, Lei, von Lilienfeld, O. Anatole, Küpper, Jochen, Willitsch, Stefan

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Effects of perturbation order and basis set on alchemical predictions von Domenichini, Giorgio, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

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Blind test of density-functional-based methods on intermolecular interaction energies von Taylor, DeCarlos E., Ángyán, János G., Galli, Giulia, Zhang, Cui, Gygi, Francois, Hirao, Kimihiko, Song, Jong Won, Rahul, Kar, Anatole von Lilienfeld, O., Podeszwa, Rafał, Bulik, Ireneusz W., Henderson, Thomas M., Scuseria, Gustavo E., Toulouse, Julien, Peverati, Roberto, Truhlar, Donald G., Szalewicz, Krzysztof

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Accurate ab initio energy gradients in chemical compound space von Anatole von Lilienfeld, O.

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Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: separation of the conformers of 2,3... von Kilaj, Ardita, Gao, Hong, Tahchieva, Diana, Ramakrishnan, Raghunathan, Bachmann, Daniel, Gillingham, Dennis, von Lilienfeld, O. Anatole, Küpper, Jochen, Willitsch, Stefan

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Operators in quantum machine learning: Response properties in chemical space von Christensen, Anders S., Faber, Felix A., von Lilienfeld, O. Anatole

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The central role of density functional theory in the AI age von Huang, Bing, von Rudorff, Guido Falk, von Lilienfeld, O Anatole

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