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Crystal structure determines properties of materials.
Crystals from first principles
John Maddox · 1988
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Uspex—evolutionary crystal structure prediction
Colin W Glass, Artem R Oganov, and Nikolaus Hansen · 2006
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Differential evolution: a practical approach to global optimization
Kenneth Price, Rainer M Storn, and Jouni A Lampinen · 2006
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Crystal structure prediction from first principles
Scott M Woodley and Richard Catlow · 2008
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How evolutionary crystal structure prediction works and why
Artem R Oganov, Andriy O Lyakhov, and Mario Valle · 2011
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New developments in evolutionary structure prediction algorithm uspex
Andriy O Lyakhov, Artem R Oganov, Harold T Stokes, and Qiang Zhu · 2013
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Materials discovery at high pressures
Lijun Zhang, Yanchao Wang, Jian Lv, and Yanming Ma · 2017
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Gator: a first-principles genetic algorithm for molecular crystal structure prediction
Farren Curtis, Xiayue Li, Timothy Rose, Alvaro Vazquez-Mayagoitia, Saswata Bhattacharya, Luca M Ghiringhelli, and Noa Marom · 2018
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Alex Zunger · 2018
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J. Rapin and O. Teytaud · 2018
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Computational discovery of hard and superhard materials
Alexander G Kvashnin, Zahed Allahyari, and Artem R Oganov · 2019
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Data-driven approach to encoding and decoding 3-d crystal structures
Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Jean Michel Sellier, and Yoshua Bengio · 2019
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A model to search for synthesizable molecules
John Bradshaw, Brooks Paige, Matt J Kusner, Marwin Segler, and José Miguel Hernández-Lobato · 2019
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Juhwan Noh, Jaehoon Kim, Helge S Stein, Benjamin Sanchez-Lengeling, John M Gregoire, Alan Aspuru-Guzik, and Yousung Jung · 2019
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Generative adversarial networks (gan) based efficient sampling of chemical composition space for inverse design of inorganic materials
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Inverse design of crystals using generalized invertible crystallographic representation
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Calypso method for structure prediction and its applications to materials discovery
Yanchao Wang, Jian Lv, Quan Li, Hui Wang, and Yanming Ma · 2020
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Structure prediction drives materials discovery
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