Person
Benjamin André René Meyer
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Related publications (14)
Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.
Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides
Michele Ceriotti, Alberto Fabrizio, Benjamin André René Meyer, Edgar Albert Engel, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova
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 ...
2022Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry
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 SOC2020Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals
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