Publications de Benjamin André René Meyer

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova, Edgar Albert Engel

The application of machine learning to theoretical chemistry has made it possible to combine the accuracy of quantum chemical energetics with the thorough sampling of finite-temperature fluctuations. To reach this goal, a diverse set of methods has been pr ...

2022

Seroprevalence of anti-SARS-CoV-2 IgG antibodies in Geneva, Switzerland (SEROCoV-POP): a population-based study

Didier Trono, Dusan Petrovic, Benjamin André René Meyer, David Nicolas De Ridder, Idris Guessous

Assessing the burden of COVID-19 on the basis of medically attended case numbers is suboptimal given its reliance on testing strategy, changing case definitions, and disease presentation. Population-based serosurveys measuring anti-severe acute respiratory ...

2020

Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage

Anne-Clémence Corminboeuf, Matthew Wodrich, Manuel Cordova, Benjamin André René Meyer, Boodsarin Sawatlon

The increasing urgency to make chemical processes more environmentally friendly while continuing to derive the chemicals required for modern society from renewable resources requires the development of a forthcoming generation of synthetic processes and th ...

AMER CHEMICAL SOC2020

Data-powered augmented volcano plots for homogeneous catalysis

Anne-Clémence Corminboeuf, Matthew Wodrich, Alberto Fabrizio, Benjamin André René Meyer

Given the computational resources available today, data-driven approaches can propel the next leap forward in catalyst design. Using a data-driven inspired workflow consisting of data generation, statistical analysis, and dimensionality reduction algorithm ...

2020

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat, Daniel Hollas

This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible medium-size organic molecules at high ab initio level. We offer a modular envir ...

AMER CHEMICAL SOC2020

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer

The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory. Related to the lack of derivative discontinuity in ...

AMER INST PHYSICS2020

Data Mining the C-C Cross-Coupling Genome

Anne-Clémence Corminboeuf, Matthew Wodrich, Alberto Fabrizio, Benjamin André René Meyer, Boodsarin Sawatlon

The speed and precision of machine-learning (ML) techniques in determining quantum chemical properties has resulted in a considerable computational speed up in comparison to traditional quantum chemical methods, and now allows a desired property of thousan ...

Wiley-VCH Verlag2019

Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy

Benjamin André René Meyer

The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR) with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) gives rise to the new quantum-crystallographic method HAR-ELMO. This method ...

AMER CHEMICAL SOC2019

Electron density learning of non-covalent systems

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, Andrea Grisafi, Benjamin André René Meyer

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

2019

Quantum Chemistry Meets Machine Learning

Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat

In this account, we demonstrate how statistical learning approaches can be leveraged across a range of different quantum chemical areas to transform the scaling, nature, and complexity of the problems that we are tackling. Selected examples illustrate the ...

SWISS CHEMICAL SOC2019

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Berend Smit, Senja Dominique Barthel, Amber Kashan Mace, Benjamin André René Meyer

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

2019

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

(Un)supervised learning for the screening and classification of homogeneous catalysts

Anne-Clémence Corminboeuf, Matthew Wodrich, Benjamin André René Meyer, Boodsarin Sawatlon

AMER CHEMICAL SOC2019

Learning (from/about) the ground-state electron density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Benjamin André René Meyer

AMER CHEMICAL SOC2019

Transferable Machine-Learning Model of the Electron Density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Benjamin André René Meyer

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

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

Analyzing Fluxional Molecules Using DORI

Laurent Alexis Clément Vannay, Riccardo Petraglia, Michele Ceriotti, Giuseppe Sforazzini, Benjamin André René Meyer

2018

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Benjamin André René Meyer

The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...

AMER CHEMICAL SOC2018