Personne

Anatole von Lilienfeld

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Publications associées (8)

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 ...

RSC2018

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

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

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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

QM/MM boundary atoms by variational optimization of analytic pseudopotentials

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

We propose a new scheme to systematically design optimized connection atoms for arbitrary quantum mechanics/mol. mechanics (QM/MM) boundaries: the pseudopotential of the boundary atom is optimized such that it minimizes the errors in the electronic structu ...

2004

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We add an effective atom-centered nonlocal term to the exchange-correlation potential in order to cure the lack of London dispersion forces in std. d. functional theory. Calibration of this long-range correction is performed using d. functional perturbatio ...

2004

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In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...

2004

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