Theoretical and Computational Chemistry Series - Machine Learning in Chemistry
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Published By Royal Society Of Chemistry

9781788017893

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Front Matter

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry ◽

10.1039/9781839160233-fp001 ◽

2020 ◽

pp. P001-P004

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Chapter 7. Machine Learning for Chemical Synthesis

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry ◽

10.1039/9781839160233-00169 ◽

2020 ◽

pp. 169-194

Author(s):

Alexe L. Haywood ◽

Joseph Redshaw ◽

Thomas Gaertner ◽

Adam Taylor ◽

Andy M. Mason ◽

...

Keyword(s):

Machine Learning ◽

Chemical Synthesis

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Chapter 5. Machine Learning in Science – A Role for Mechanical Sympathy?

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry ◽

10.1039/9781839160233-00109 ◽

2020 ◽

pp. 109-135

Author(s):

Hugh M. Cartwright

Keyword(s):

Machine Learning

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Chapter 20. A Few Guiding Principles for Practical Applications of Machine Learning to Chemistry and Materials

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry ◽

10.1039/9781839160233-00512 ◽

2020 ◽

pp. 512-531

Author(s):

S. Shankar ◽

R. N. Zare

Keyword(s):

Machine Learning ◽

Practical Applications ◽

Guiding Principles ◽

Applications Of Machine Learning

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Chapter 18. Autonomous Science: Big Data Tools for Small Data Problems in Chemistry

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry ◽

10.1039/9781839160233-00450 ◽

2020 ◽

pp. 450-487

Author(s):

Andreas C. Geiger ◽

Ziyi Cao ◽

Zhengtian Song ◽

James R. W. Ulcickas ◽

Garth J. Simpson

Keyword(s):

Big Data ◽

Small Data ◽

Autonomous Science

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Chapter 16. Demystifying Artificial Neural Networks as Generators of New Chemical Knowledge: Antimalarial Drug Discovery as a Case Study

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry ◽

10.1039/9781839160233-00398 ◽

2020 ◽

pp. 398-423

Author(s):

Alejandro Speck-Planche ◽

Valeria V. Kleandrova

Keyword(s):

Neural Networks ◽

Artificial Neural Networks ◽

Drug Discovery ◽

Antimalarial Drug ◽

Chemical Knowledge ◽

Artificial Neural

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Chapter 13. A New Era of Inorganic Materials Discovery Powered by Data Science

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry ◽

10.1039/9781839160233-00311 ◽

2020 ◽

pp. 311-339

Author(s):

Ya Zhuo ◽

Aria Mansouri Tehrani ◽

Jakoah Brgoch

Keyword(s):

Data Science ◽

Inorganic Materials ◽

New Era

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Chapter 1. Computers as Scientists

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry ◽

10.1039/9781839160233-00001 ◽

2020 ◽

pp. 1-15

Author(s):

Timothy E. H. Allen

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Chapter 15. Representation Learning in Chemistry

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry ◽

10.1039/9781839160233-00372 ◽

2020 ◽

pp. 372-397

Author(s):

Joshua Staker ◽

Gabriel Marques ◽

J. Dakka

Keyword(s):

Representation Learning

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Chapter 12. Artificial Intelligence Applied to the Prediction of Organic Materials

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry ◽

10.1039/9781839160233-00280 ◽

2020 ◽

pp. 280-310

Author(s):

Steven Bennett ◽

Andrew Tarzia ◽

Martijn A. Zwijnenburg ◽

Kim E. Jelfs

Keyword(s):

Artificial Intelligence ◽

Organic Materials

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Theoretical and Computational Chemistry Series - Machine Learning in ChemistryLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Royal Society Of Chemistry

Front Matter

Chapter 7. Machine Learning for Chemical Synthesis

Chapter 5. Machine Learning in Science – A Role for Mechanical Sympathy?

Chapter 20. A Few Guiding Principles for Practical Applications of Machine Learning to Chemistry and Materials

Chapter 18. Autonomous Science: Big Data Tools for Small Data Problems in Chemistry

Chapter 16. Demystifying Artificial Neural Networks as Generators of New Chemical Knowledge: Antimalarial Drug Discovery as a Case Study

Chapter 13. A New Era of Inorganic Materials Discovery Powered by Data Science

Chapter 1. Computers as Scientists

Chapter 15. Representation Learning in Chemistry

Chapter 12. Artificial Intelligence Applied to the Prediction of Organic Materials

Theoretical and Computational Chemistry Series - Machine Learning in Chemistry
Latest Publications