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Bienfait K Isamura

Showing results (1-10 of 5) with videos related to

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Journal of Cheminformatics|June 15, 2022
AMADAR: a python-based package for large scale prediction of Diels-Alder transition state geometries and IRC path analysisBienfait K Isamura, Kevin A Lobb
Physical Chemistry Chemical Physics : PCCP|September 3, 2024
Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine-learned force field FFLUXBienfait K Isamura, Paul L A Popelier
The Journal of Chemical Physics|February 18, 2025
Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximationPrasanta Bandyopadhyay, Bienfait K Isamura, Paul L A Popelier
Journal of Chemical Theory and Computation|December 18, 2025
CHQuant: A Protocol for Quantifying Conformational Sampling with Convex HullsJaiming J K Chung, Bienfait K Isamura, Paul L A Popelier
Journal of Chemical Theory and Computation|July 9, 2024
Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular SimulationsMatthew L Brown, Bienfait K Isamura, Jonathan M Skelton, et al.
Pageof 1

Showing results (1-10 of 5) with videos related to

Sort By:
Pageof 1
Journal of Cheminformatics|June 15, 2022
AMADAR: a python-based package for large scale prediction of Diels-Alder transition state geometries and IRC path analysisBienfait K Isamura, Kevin A Lobb
Physical Chemistry Chemical Physics : PCCP|September 3, 2024
Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine-learned force field FFLUXBienfait K Isamura, Paul L A Popelier
The Journal of Chemical Physics|February 18, 2025
Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximationPrasanta Bandyopadhyay, Bienfait K Isamura, Paul L A Popelier
Journal of Chemical Theory and Computation|December 18, 2025
CHQuant: A Protocol for Quantifying Conformational Sampling with Convex HullsJaiming J K Chung, Bienfait K Isamura, Paul L A Popelier
Journal of Chemical Theory and Computation|July 9, 2024
Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular SimulationsMatthew L Brown, Bienfait K Isamura, Jonathan M Skelton, et al.
Pageof 1