Publications by Anatole von Lilienfeld

FCC Physics Opportunities: Future Circular Collider Conceptual Design Report Volume 1

Manuel Bauer, Luca Rossi, Thomas Rizzo, François Robert, Jean-Michel Sallese, Pierluigi Bruzzone, Benedikt Moser, Mikhail Chapochnikov, Bernhard Auchmann, Jeffrey Alan Hubbell, Nicolas Andreini, Alban Sublet, Anatole von Lilienfeld, Mathias Oleg Knecht, Yu Bai, Jorg Wenninger, Michele Cascella, Marc-Olivier Sauvain, Tatiana Pieloni, Pablo Marcelo Perez Garcia, Rui Ning Wang, Leonid Rivkin, Hua Zhang, Xavier Buffat, Mingkui Wang, Andrea Wulzer, Martin Vogel, Nathalie Sophie Adeline Serra, Sandra Aumon, Alexandra Sarabando de Carvalho, Roberto Franceschini, Karin Irmgard Löw, Lucia Jimenez Rojo, Jie Gao, Giuseppe Montenero, Marco Drewes, Craig Nowell, Peter Michael Vogel, Shourya Dutta Gupta, Jairo Camilo Quijano Perez, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,

Combining machine learning models and Sabatier's principle to predict the activity of homogeneous catalysts

Anatole von Lilienfeld, Anne-Clémence Corminboeuf, Benjamin André René Meyer, Boodsarin Sawatlon

AMER CHEMICAL SOC2019

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

Anatole von Lilienfeld, Anne-Clémence Corminboeuf, Benjamin André René Meyer, Boodsarin Sawatlon

The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate ...

2018

Differential branching fraction and angular analysis of Lambda(0)(b) -> Lambda mu(+)mu(-) decays

Christoph Frei, Peter Clarke, Alessandro Mapelli, Aurelio Bay, Minh Tâm Tran, Marc-Olivier Bettler, Cédric Potterat, Anatole von Lilienfeld, Luc Henry, Josiane Angèle Charlotte Smith-Clerc, Tatsuya Nakada, Guido Haefeli, Niko Neufeld, Olivier Schneider, Hans Dijkstra, Julien Rouvinet, Frédéric Guillaume Dupertuis, Raphael Märki, Frédéric Teubert, Gerhard Raven, Bastien Luca Muster, Marilisa Neri, Alessio Ferrari, Chitsanu Khurewathanakul, Frédéric Blanc, Matthew Needham, Nathalie Sophie Adeline Serra, Kévin Müller, Liang Sun, Brice Emile Maurin, Thibaud Humair, Barinjaka Rakotomiaramanana, Xiaoxue Han, Greig Alan Cowan, Paolo Durante, Craig Matthew Smith, Xiao Yuan, Jessica Prisciandaro, Thomas Jean Julien Fussinger, Alexandra Bondarenko, , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,

Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties

Ursula Röthlisberger, Anatole von Lilienfeld, Nicholas John Browning

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is o ...

2017

Study of weakly bonded carbon compounds using dispersion corrected density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld, Enrico Marko Tapavicza, I-Chun Lin

2007

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld, I-Chun Lin

2007

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld, I-Chun Lin

2007

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...

2005

Variational optimization of effective atom centered potentials for molecular properties

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...

2005

Atom centered potentials for the description and the design of chemical compounds within density functional theory

Anatole von Lilienfeld

Within the Born-Oppenheimer picture of the electronic Schrödinger equation the external potential due to the nuclei influences the resulting expectation values during the self consistent field procedure. In this thesis, the optimization and the benefit of ...

EPFL2005

Variational Particle Number Approach for Rational Compound Design

Ursula Röthlisberger, Anatole von Lilienfeld

Within d. functional theory, a variational particle no. approach for rational compd. design (RCD) is presented. An expression for RCD is obtained in terms of minimization of a suitably defined energy penalty functional whose gradients are the nuclear and t ...

2005