Machine learning of accurate energy-conserving molecular force fields. (Q33643510)

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20 March 2020

title

Machine learning of accurate energy-conserving molecular force fields (English)

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20 March 2020

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20 March 2020

1 reference

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20 March 2020

1 reference

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20 March 2020

Klaus-Robert Müller

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20 March 2020

Stefan Chmiela

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20 March 2020

Igor Poltavsky

series ordinal

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20 March 2020

publication date

5 May 2017

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20 March 2020

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20 March 2020

volume

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20 March 2020

issue

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20 March 2020

page(s)

e1603015

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Perspective: Machine learning potentials for atomistic simulations

20 March 2020

cites work

1 reference

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Comparing molecules and solids across structural and alchemical space.

21 June 2018

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Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

21 June 2018

1 reference

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Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

21 June 2018

1 reference

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Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5419702

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

21 June 2018

1 reference

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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

21 June 2018

1 reference

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Input space versus feature space in kernel-based methods

21 June 2018

1 reference

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Generalized Gradient Approximation Made Simple

21 June 2018

1 reference

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Representing molecule-surface interactions with symmetry-adapted neural networks.

21 June 2018

1 reference

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Construction of high-dimensional neural network potentials using environment-dependent atom pairs

21 January 2018

1 reference

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Machine learning of molecular electronic properties in chemical compound space

21 January 2018

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Machine Learning for Quantum Mechanical Properties of Atoms in Molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1126%2FSCIADV.1603015

Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces

21 January 2018

1 reference

https://api.crossref.org/works/10.1126%2FSCIADV.1603015

On learning vector-valued functions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1126%2FSCIADV.1603015

Über Integrale der hydrodynamischen Gleichungen, welche den Wirbelbewegungen entsprechen

21 January 2018

1 reference

https://api.crossref.org/works/10.1126%2FSCIADV.1603015

Modeling quantum nuclei with perturbed path integral molecular dynamics.

21 January 2018

1 reference

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Finding density functionals with machine learning

21 January 2018

1 reference

https://api.crossref.org/works/10.1126%2FSCIADV.1603015

Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives

21 January 2018

1 reference

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Nonlinear Component Analysis as a Kernel Eigenvalue Problem

21 January 2018

1 reference

https://api.crossref.org/works/10.1126%2FSCIADV.1603015

An introduction to kernel-based learning algorithms.

21 January 2018

1 reference

https://api.crossref.org/works/10.1126%2FSCIADV.1603015

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1126%2FSCIADV.1603015

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28508076

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28508076

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28508076

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1126/SCIADV.1603015

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28508076%20AND%20SRC:MED&resulttype=core&format=json

20 March 2020

1 reference

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28508076%20AND%20SRC:MED&resulttype=core&format=json

20 March 2020

PubMed publication ID

28508076

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28508076%20AND%20SRC:MED&resulttype=core&format=json