Publications by Anatole von Lilienfeld

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

Pierluigi Bruzzone, Jan Steggemann, Elena Graverini, Jean-Michel Sallese, Thomas Rizzo, Luca Rossi, Rui Ning Wang, Fabio Avino, Xavier Buffat, Tatiana Pieloni

We review the physics opportunities of the Future Circular Collider, covering its e(+)e(-), pp, ep and heavy ion programmes. We describe the measurement capabilities of each FCC component, addressing the study of electroweak, Higgs and strong interactions, ...

2019

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

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

AMER CHEMICAL SOC2019

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

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

Olivier Schneider, Yiming Li, Guido Haefeli, Aurelio Bay, Christoph Frei, Tatsuya Nakada, Michel De Cian, Frédéric Blanc, Luca Pescatore, Chitsanu Khurewathanakul

Springer Nature2018

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, I-Chun Lin, Anatole von Lilienfeld, Enrico Marko Tapavicza

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, I-Chun Lin, Anatole von Lilienfeld

2007

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

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

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