Electronic structure at coarse-grained resolutions from supervised machine learning (Q64063692)

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scientific article published on 22 March 2019

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English	Electronic structure at coarse-grained resolutions from supervised machine learning	scientific article published on 22 March 2019

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scholarly article

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Europe PubMed Central

PMC publication ID

6430626

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

retrieved

30 April 2020

title

Electronic structure at coarse-grained resolutions from supervised machine learning (English)

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stated in

Europe PubMed Central

PMC publication ID

6430626

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

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30 April 2020

main subject

machine learning

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author

Nicholas E Jackson

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1

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Europe PubMed Central

PMC publication ID

6430626

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

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30 April 2020

Michael A. Webb

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4

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Europe PubMed Central

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6430626

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

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30 April 2020

Juan J. de Pablo

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6

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Juan J de Pablo

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Europe PubMed Central

PMC publication ID

6430626

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

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30 April 2020

author name string

Alec S Bowen

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2

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Europe PubMed Central

PMC publication ID

6430626

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

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30 April 2020

Lucas W Antony

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3

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Europe PubMed Central

PMC publication ID

6430626

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

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30 April 2020

Venkatram Vishwanath

series ordinal

5

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Europe PubMed Central

PMC publication ID

6430626

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

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30 April 2020

language of work or name

English

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publication date

22 March 2019

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PMC publication ID

6430626

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30 April 2020

published in

Science Advances

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PMC publication ID

6430626

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30 April 2020

volume

5

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Europe PubMed Central

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6430626

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

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30 April 2020

issue

3

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Europe PubMed Central

PMC publication ID

6430626

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

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30 April 2020

page(s)

eaav1190

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6430626

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30 April 2020

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Charge transport in organic semiconductors

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PubMed

reference URL

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

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For the bright future-bulk heterojunction polymer solar cells with power conversion efficiency of 7.4%.

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Charge transport in organic semiconductors.

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Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors

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Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

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25th anniversary article: organic field-effect transistors: the path beyond amorphous silicon

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Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

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PubMed

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Conformational order in aggregates of conjugated polymers.

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Quantum chemistry structures and properties of 134 kilo molecules

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https://pubmed.ncbi.nlm.nih.gov/30915396

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12 December 2020

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Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/30915396

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12 December 2020

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Versatile Object-Oriented Toolkit for Coarse-Graining Applications

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/30915396

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12 December 2020

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Tight binding model of conformational disorder effects on the optical absorption spectrum of polythiophenes

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/30915396

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12 December 2020

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Perspective: Machine learning potentials for atomistic simulations

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/30915396

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12 December 2020

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Quantum-chemical insights from deep tensor neural networks

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12 December 2020

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Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations

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A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86).

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Machine learning of accurate energy-conserving molecular force fields.

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PubMed

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12 December 2020

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Charge Transport in Molecular Materials: An Assessment of Computational Methods.

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/30915396

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Bypassing the Kohn-Sham equations with machine learning

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PubMed

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12 December 2020

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Machine learning unifies the modeling of materials and molecules.

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/30915396

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12 December 2020

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Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells.

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Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/30915396

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Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics.

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PubMed

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based on heuristic

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The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics.

1 reference

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/30915396

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/30915396

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Graph-Based Approach to Systematic Molecular Coarse-Graining

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/30915396

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

DOI

10.1126/SCIADV.AAV1190

1 reference

stated in

Europe PubMed Central

PMC publication ID

6430626

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

retrieved

30 April 2020

PMC publication ID

6430626

1 reference

stated in

Europe PubMed Central

PMC publication ID

6430626

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

retrieved

30 April 2020

PubMed publication ID

30915396

1 reference

stated in

Europe PubMed Central

PMC publication ID

6430626

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30915396%20AND%20SRC:MED&resulttype=core&format=json

retrieved

30 April 2020

 

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