Benjamin Meyer
École Polytechnique Fédérale de Lausanne
26 Papers
148 Citations
Benjamin Meyer is an academic researcher from École Polytechnique Fédérale de Lausanne. The author has contributed to research in topics: Charge density & Density functional theory. The author has an hindex of 13, co-authored 24 publications. Previous affiliations of Benjamin Meyer include University of Strasbourg & University of Lorraine.
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Papers
Transferable Machine-Learning Model of the Electron Density
Andrea Grisafi,Alberto Fabrizio,Benjamin Meyer,David M. Wilkins,Clémence Corminboeuf,Michele Ceriotti +5 more
TL;DR: An atom-centered, symmetry-adapted framework is introduced to machine-learn the valence charge density based on a small number of reference calculations, which can be used to interpret experiments, accelerate electronic structure calculations, and compute electrostatic interactions in molecules and condensed-phase systems.
259
Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts
Benjamin Meyer,Boodsarin Sawatlon,Stefan Heinen,Stefan Heinen,O. Anatole von Lilienfeld,O. Anatole von Lilienfeld,Clémence Corminboeuf +6 more
TL;DR: The application of modern machine learning to challenges in atomistic simulation is gaining attraction and the potential for innovation in this area is being explored.
Electron density learning of non-covalent systems
TL;DR: A transferable and scalable machine-learning model capable of predicting the total electron density directly from the atomic coordinates is presented, used to access qualitative and quantitative insights beyond the underlying ρ(r) in a diverse ensemble of sidechain–sidechain dimers extracted from the BioFragment database.
•Posted Content
A Transferable Machine-Learning Model of the Electron Density.
Andrea Grisafi,David M. Wilkins,Benjamin Meyer,Alberto Fabrizio,Clémence Corminboeuf,Michele Ceriotti +5 more
TL;DR: In this paper, an atom-centered, symmetry-adapted framework was proposed to predict the valence charge density of small molecules based on a small number of reference calculations, which can be used to interpret experiments, initialize electronic structure calculations and compute electrostatic interactions in molecules and condensed phase systems.
101
Libraries of Extremely Localized Molecular Orbitals. 1. Model Molecules Approximation and Molecular Orbitals Transferability
Benjamin Meyer,Benjamin Meyer,Benoit Guillot,Benoit Guillot,Manuel F. Ruiz-López,Manuel F. Ruiz-López,Alessandro Genoni,Alessandro Genoni +7 more
TL;DR: The obtained results confirm the reliable transferability of the ELMOs and show that electron densities obtained from the transfer of extremely localized molecular orbitals are very close to the corresponding Hartree-Fock ones.