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Machine learning in molecular sciences

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Machine learning in molecular sciences/ edited by Chen Qu, Hanchao Liu.
其他作者:	Liu, Hanchao.
出版者:	Cham :Springer International Publishing : : 2023.,
面頁冊數:	x, 317 p. :ill., digital ; : 24 cm.;
Contained By:	Springer Nature eBook
標題:	Computational and Systems Biology. -
電子資源:	https://doi.org/10.1007/978-3-031-37196-7
ISBN:	9783031371967

Machine learning in molecular sciences
Machine learning in molecular sciences[electronic resource] /edited by Chen Qu, Hanchao Liu. - Cham :Springer International Publishing :2023. - x, 317 p. :ill., digital ;24 cm. - Challenges and advances in computational chemistry and physics,v. 362542-4483 ;. - Challenges and advances in computational chemistry and physics ;v.14..

An Introduction to Machine Learning in Molecular Sciences -- Graph Neural Networks for Molecules -- Voxelized representations of atomic systems for machine learning applications -- Development of exchange-correlation functionals assisted by machine learning -- Machine-Learning for Static and Dynamic Electronic Structure Theory -- Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-dimensional Accurate Potential Energy Surfaces (PESs) of Molecules and Reactions -- Machine Learning Applications in Chemical Kinetics and Thermochemistry -- Synthesize in A Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis -- Machine Learning for Protein Engineering.

Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation. This book presents recent machine learning applications in the broad research field of molecular sciences. Written by an international group of renowned experts, this edited volume covers both the machine learning methodologies and state-of-the-art machine learning applications in a wide range of topics in molecular sciences, from electronic structure theory to nuclear dynamics of small molecules, to the design and synthesis of large organic and biological molecules. This book is a valuable resource for researchers and students interested in applying machine learning in the research of molecular sciences.

ISBN: 9783031371967

Standard No.: 10.1007/978-3-031-37196-7doiSubjects--Topical Terms:

1365723
Computational and Systems Biology.

LC Class. No.: Q325.5 / .M33 2023

Dewey Class. No.: 006.31

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505 0 $a An Introduction to Machine Learning in Molecular Sciences -- Graph Neural Networks for Molecules -- Voxelized representations of atomic systems for machine learning applications -- Development of exchange-correlation functionals assisted by machine learning -- Machine-Learning for Static and Dynamic Electronic Structure Theory -- Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-dimensional Accurate Potential Energy Surfaces (PESs) of Molecules and Reactions -- Machine Learning Applications in Chemical Kinetics and Thermochemistry -- Synthesize in A Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis -- Machine Learning for Protein Engineering.
520 $a Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation. This book presents recent machine learning applications in the broad research field of molecular sciences. Written by an international group of renowned experts, this edited volume covers both the machine learning methodologies and state-of-the-art machine learning applications in a wide range of topics in molecular sciences, from electronic structure theory to nuclear dynamics of small molecules, to the design and synthesis of large organic and biological molecules. This book is a valuable resource for researchers and students interested in applying machine learning in the research of molecular sciences.
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