共 72 条
Machine learning meets chemical physics
被引:36
作者:

Ceriotti, Michele
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机构:
Ecole Polytech Fed Lausanne, Lab Computat Sci & Modeling, IMX, CH-1015 Lausanne, Switzerland Ecole Polytech Fed Lausanne, Lab Computat Sci & Modeling, IMX, CH-1015 Lausanne, Switzerland

Clementi, Cecilia
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机构:
Free Univ Berlin, Dept Phys, Arnimallee 14, D-14195 Berlin, Germany Ecole Polytech Fed Lausanne, Lab Computat Sci & Modeling, IMX, CH-1015 Lausanne, Switzerland

Anatole von Lilienfeld, O.
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机构:
Univ Vienna, Fac Phys, Kolingasse 14-18, A-1090 Vienna, Austria Ecole Polytech Fed Lausanne, Lab Computat Sci & Modeling, IMX, CH-1015 Lausanne, Switzerland
机构:
[1] Ecole Polytech Fed Lausanne, Lab Computat Sci & Modeling, IMX, CH-1015 Lausanne, Switzerland
[2] Free Univ Berlin, Dept Phys, Arnimallee 14, D-14195 Berlin, Germany
[3] Univ Vienna, Fac Phys, Kolingasse 14-18, A-1090 Vienna, Austria
关键词:
D O I:
10.1063/5.0051418
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
Over recent years, the use of statistical learning techniques applied to chemical problems has gained substantial momentum. This is particularly apparent in the realm of physical chemistry, where the balance between empiricism and physics-based theory has traditionally been rather in favor of the latter. In this guest Editorial for the special topic issue on "Machine Learning Meets Chemical Physics," a brief rationale is provided, followed by an overview of the topics covered. We conclude by making some general remarks. Published under license by AIP Publishing.
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共 72 条
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Univ Bristol, Intangible Real Lab, Bristol BS8 1UB, Avon, England Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

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Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England
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Bilbrey, Jenna A.
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Heindel, Joseph P.
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Univ Washington, Dept Chem, Seattle, WA 98195 USA Pacific Northwest Natl Lab, Comp & Analyt Div, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA

Schram, Malachi
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Pacific Northwest Natl Lab, Adv Comp Math & Data Div, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA Pacific Northwest Natl Lab, Comp & Analyt Div, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA

Bandyopadhyay, Pradipta
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Jawaharlal Nehru Univ, Sch Computat & Integrat Sci, New Delhi 110067, India Pacific Northwest Natl Lab, Comp & Analyt Div, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA

Xantheas, Sotiris S.
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Univ Washington, Dept Chem, Seattle, WA 98195 USA
Pacific Northwest Natl Lab, Adv Comp Math & Data Div, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA Pacific Northwest Natl Lab, Comp & Analyt Div, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA

Choudhury, Sutanay
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Pacific Northwest Natl Lab, Adv Comp Math & Data Div, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA Pacific Northwest Natl Lab, Comp & Analyt Div, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA
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Filion, Laura
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Univ Utrecht, Debye Inst Nanomat Sci, Soft Condensed Matter, Utrecht, Netherlands Univ Utrecht, Debye Inst Nanomat Sci, Soft Condensed Matter, Utrecht, Netherlands
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Carniato, Stephane
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Miteva, Tsveta
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Capron, Nathalie
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Sorbonne Univ, CNRS, UMR 7614, Lab Chim Phys Matiere & Rayonnement, F-75005 Paris, France Sorbonne Univ, CNRS, UMR 7614, Lab Chim Phys Matiere & Rayonnement, F-75005 Paris, France

Sisourat, Nicolas
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Sorbonne Univ, CNRS, UMR 7614, Lab Chim Phys Matiere & Rayonnement, F-75005 Paris, France Sorbonne Univ, CNRS, UMR 7614, Lab Chim Phys Matiere & Rayonnement, F-75005 Paris, France
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Guo, Hua
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Bratholm, Lars A.
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Univ Bristol, Sch Math, Bristol BS8 1TW, Avon, England
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von Lilienfeld, O. Anatole
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h-index: 0
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Univ Bristol, Sch Chem, Bristol BS8 ITS, Avon, England Univ Basel, Natl Ctr Computat Design & Discovery Novel Mat MA, Inst Phys Chem, Dept Chem, Klingelbergstr 80, CH-4056 Basel, Switzerland