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Data-Enabled Theoretical Chemistry

Artificial intelligence, machine learning, big data, and other vague but computer-driven terms have invaded many realms of public life. The same revolution has also been occurring in many branches of theoretical and computational chemistry, driven by the same force: the never-ending increase in data being generated by computers. Our Special Topic is devoted to data-enabled chemistry, which we interpret broadly.

Guest Editors: Matthias Rupp, O. Anatole von Lilienfeld, and Kieron Burke

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Matthias Rupp; O. Anatole von Lilienfeld; Kieron Burke
Truong Son Hy; Shubhendu Trivedi; Horace Pan; Brandon M. Anderson; Risi Kondor
Flaviu Cipcigan; Anna Paola Carrieri; Edward O. Pyzer-Knapp; Ritesh Krishna; Ya-Wen Hsiao; Martyn Winn; Maxim G. Ryadnov; Colin Edge; Glenn Martyna; Jason Crain
Hyunjun Ji; Yousung Jung
Jacob Hollingsworth; Li Li (李力); Thomas E. Baker; Kieron Burke
Shin Kiyohara; Teruyasu Mizoguchi
Yin-Jia Zhang; Alireza Khorshidi; Georg Kastlunger; Andrew A. Peterson
Claudio Zeni; Kevin Rossi; Aldo Glielmo; Ádám Fekete; Nicola Gaston; Francesca Baletto; Alessandro De Vita
GuanYa Yang; Jiang Wu; ShuGuang Chen; WeiJun Zhou; Jian Sun; GuanHua Chen
Ryo Nagai; Ryosuke Akashi; Shu Sasaki; Shinji Tsuneyuki
Narbe Mardirossian; Martin Head-Gordon
Peter Bjørn Jørgensen; Murat Mesta; Suranjan Shil; Juan Maria García Lastra; Karsten Wedel Jacobsen; Kristian Sommer Thygesen; Mikkel N. Schmidt
K. H. Sørensen; M. S. Jørgensen; A. Bruix; B. Hammer
Justin S. Smith; Ben Nebgen; Nicholas Lubbers; Olexandr Isayev; Adrian E. Roitberg
Michael Eickenberg; Georgios Exarchakis; Matthew Hirn; Stéphane Mallat; Louis Thiry
Giulio Imbalzano; Andrea Anelli; Daniele Giofré; Sinja Klees; Jörg Behler; Michele Ceriotti
Y. Matsunaga; Y. Sugita
G. Pilania; K. J. McClellan; C. R. Stanek; B. P. Uberuaga
Jonathan Schmidt; Liming Chen; Silvana Botti; Miguel A. L. Marques
Konstantin Gubaev; Evgeny V. Podryabinkin; Alexander V. Shapeev
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