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Physical Chemistry Chemical Physics : PCCP
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November 23, 2018
Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements
Michael J Willatt, Félix Musil, Michele Ceriotti
The Journal of Chemical Physics
|
January 9, 2022
Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties
Jigyasa Nigam, Michael J Willatt, Michele Ceriotti
The Journal of Chemical Physics
|
April 22, 2019
Atom-density representations for machine learning
Michael J Willatt, Félix Musil, Michele Ceriotti
The Journal of Chemical Physics
|
March 17, 2018
Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice
Michael J Willatt, Michele Ceriotti, Stuart C Althorpe
Journal of Chemical Theory and Computation
|
January 4, 2019
Fast and Accurate Uncertainty Estimation in Chemical Machine Learning
Félix Musil, Michael J Willatt, Mikhail A Langovoy, et al.
The Journal of Chemical Physics
|
April 10, 2015
Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics"
Timothy J H Hele, Michael J Willatt, Andrea Muolo, et al.
The Journal of Chemical Physics
|
May 24, 2015
Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
Timothy J H Hele, Michael J Willatt, Andrea Muolo, et al.
Physical Review Letters
|
October 30, 2020
Incompleteness of Atomic Structure Representations
Sergey N Pozdnyakov, Michael J Willatt, Albert P Bartók, et al.
The Journal of Chemical Physics
|
November 8, 2022
Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions" [J. Chem. Phys. 156, 034302 (2022)]
Sergey N Pozdnyakov, Michael J Willatt, Albert P Bartók, et al.
The Journal of Chemical Physics
|
March 23, 2021
Efficient implementation of atom-density representations
Félix Musil, Max Veit, Alexander Goscinski, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Physical Chemistry Chemical Physics : PCCP
|
November 23, 2018
Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements
Michael J Willatt, Félix Musil, Michele Ceriotti
The Journal of Chemical Physics
|
January 9, 2022
Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties
Jigyasa Nigam, Michael J Willatt, Michele Ceriotti
The Journal of Chemical Physics
|
April 22, 2019
Atom-density representations for machine learning
Michael J Willatt, Félix Musil, Michele Ceriotti
The Journal of Chemical Physics
|
March 17, 2018
Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice
Michael J Willatt, Michele Ceriotti, Stuart C Althorpe
Journal of Chemical Theory and Computation
|
January 4, 2019
Fast and Accurate Uncertainty Estimation in Chemical Machine Learning
Félix Musil, Michael J Willatt, Mikhail A Langovoy, et al.
The Journal of Chemical Physics
|
April 10, 2015
Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics"
Timothy J H Hele, Michael J Willatt, Andrea Muolo, et al.
The Journal of Chemical Physics
|
May 24, 2015
Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
Timothy J H Hele, Michael J Willatt, Andrea Muolo, et al.
Physical Review Letters
|
October 30, 2020
Incompleteness of Atomic Structure Representations
Sergey N Pozdnyakov, Michael J Willatt, Albert P Bartók, et al.
The Journal of Chemical Physics
|
November 8, 2022
Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions" [J. Chem. Phys. 156, 034302 (2022)]
Sergey N Pozdnyakov, Michael J Willatt, Albert P Bartók, et al.
The Journal of Chemical Physics
|
March 23, 2021
Efficient implementation of atom-density representations
Félix Musil, Max Veit, Alexander Goscinski, et al.
Page
of 1