Quantum-chemical insights from deep tensor neural networks (Q28817466)

20 June 2017

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title

Quantum-chemical insights from deep tensor neural networks (English)

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artificial neural network

20 June 2017

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Kristof T Schütt

1

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Klaus-Robert Müller

series ordinal

4

object named as

Klaus R Müller

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20 June 2017

Farhad Arbabzadah

2

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20 June 2017

Stefan Chmiela

series ordinal

3

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20 June 2017

Alexandre Tkatchenko

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5

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20 June 2017

language of work or name

English

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publication date

9 January 2017

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20 June 2017

Nature Communications

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20 June 2017

8

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20 June 2017

1

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page(s)

13890

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Creative Commons Attribution 4.0 International

20 June 2017

start time

9 January 2017

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April 2022 Public Data File from Crossref

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5228054

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16 March 2017

1 reference

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Generalized Gradient Approximation Made Simple

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1 reference

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Density-functional exchange-energy approximation with correct asymptotic behavior

16 March 2017

1 reference

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The Chemical Space Project

16 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5228054

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

6 April 2017

1 reference

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Inhomogeneous Electron Gas

7 April 2017

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

22 April 2017

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5228054

22 April 2017

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

7 April 2017

1 reference

Density-functional thermochemistry. III. The role of exact exchange

22 April 2017

1 reference

Rationale for mixing exact exchange with density functional approximations

22 April 2017

1 reference

Comparing molecules and solids across structural and alchemical space.

22 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5228054

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5228054

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5228054

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5228054

Quantum chemistry structures and properties of 134 kilo molecules

3 June 2018

1 reference

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The high-throughput highway to computational materials design.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5228054

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5228054

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3 June 2018

1 reference

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1 reference

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Finding density functionals with machine learning.

3 June 2018

1 reference

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Big data of materials science: critical role of the descriptor.

21 January 2018

1 reference

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1 reference

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Identifiers

DOI

10.1038/NCOMMS13890

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Dimensions Publication ID

20 June 2017

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