Retrospective on a decade of machine learning for chemical discovery

por von Lilienfeld, O. Anatole, Burke, Kieron
Publicado 2020

Ab Initio Machine Learning in Chemical Compound Space

por Huang, Bing, von Lilienfeld, O. Anatole
Publicado 2021

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

por Bakowies, Dirk, von Lilienfeld, O. Anatole
Publicado 2021

Simplifying inverse materials design problems for fixed lattices with alchemical chirality

por von Rudorff, Guido Falk, von Lilienfeld, O. Anatole
Publicado 2021

Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

por Dral, Pavlo O., von Lilienfeld, O. Anatole, Thiel, Walter
Publicado 2015

Selected machine learning of HOMO–LUMO gaps with improved data-efficiency

por Mazouin, Bernard, Schöpfer, Alexandre Alain, von Lilienfeld, O. Anatole
Publicado 2022

Data enhanced Hammett-equation: reaction barriers in chemical space

por Bragato, Marco, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole
Publicado 2020

Machine learning based energy-free structure predictions of molecules, transition states, and solids

por Lemm, Dominik, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole
Publicado 2021

Modeling of molecular atomization energies using machine learning

por Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, von Lilienfeld, O Anatole
Publicado 2012

Quantum chemistry structures and properties of 134 kilo molecules

por Ramakrishnan, Raghunathan, Dral, Pavlo O., Rupp, Matthias, von Lilienfeld, O. Anatole
Publicado 2014

Machine learning meets volcano plots: computational discovery of cross-coupling catalysts

por Meyer, Benjamin, Sawatlon, Boodsarin, Heinen, Stefan, von Lilienfeld, O. Anatole, Corminboeuf, Clémence
Publicado 2018

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

por Hansen, Katja, Biegler, Franziska, Ramakrishnan, Raghunathan, Pronobis, Wiktor, von Lilienfeld, O. Anatole, Müller, Klaus-Robert, Tkatchenko, Alexandre
Publicado 2015

Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions

por Kilaj, Ardita, Wang, Jia, Straňák, Patrik, Schwilk, Max, Rivero, Uxía, Xu, Lei, von Lilienfeld, O. Anatole, Küpper, Jochen, Willitsch, Stefan
Publicado 2021

Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions

por Kilaj, Ardita, Käser, Silvan, Wang, Jia, Straňák, Patrik, Schwilk, Max, Xu, Lei, von Lilienfeld, O. Anatole, Küpper, Jochen, Meuwly, Markus, Willitsch, Stefan
Publicado 2023