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X43.00001: Density Functional Theory Calculations on Surface Oxygen Vacancy Formation in Metal Oxides
Yoyo Hinuma, Takashi Toyao, Takashi Kamachi, Zen Maeno, Satoru Takakusagi, Shinya Furukawa, Ichigaku Takigawa, Ken-ichi Shimizu
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X43.00002: Genarris 2.0: A Random Structure Generator for Molecular Crystals
Rithwik Tom, Tim C Rose, Imanuel Bier, Harriet O'Brien, Alvaro Vazquez-Mayagoitia, Noa Marom
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X43.00003: Exploring the quantum chemical space of small molecules: QM7-X database
Johannes Hoja, Leonardo Medrano Sandonas, Brian Ernst, Alvaro Vazquez-Mayagoitia, Robert Distasio, Alexandre Tkatchenko
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X43.00004: Matching Crystal Structures Atom-to-Atom: Applications to Phase Transitions and Interface Structures
Felix Therrien, Peter Graf, Vladan Stevanovic
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X43.00005: Predicting h-BCN Geometric Structures Using Clustering and Regression Methods
Sonali Joshi, Dave Austin, Duy Le, Talat S. Rahman
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X43.00006: Towards a Crystalline Organic Superconductor Database
Owen Ganter, Charles C Agosta
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X43.00007: Accelerated enumeration of derivative structures using zero-suppressed binary decision diagram
Kohei Shinohara, Atsuto Seko, Takashi Horiyama, Masakazu Ishihata, Junya Honda, Isao Tanaka
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X43.00008: Multifidelity Learning and Statistical Analysis of Material Properties
Abhijith Gopakumar, Mohan Liu, Ramamurthy Ramprasad, Christopher Mark Wolverton
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X43.00009: Symbolic Regression in Materials Science
Yiqun Wang, James Rondinelli
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X43.00010: DFT-45B---a fertile soil (data) for your seeds (machine learning algorithms)
Chandramouli Nyshadham, Christoph Kreisbeck, Gus Hart
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X43.00011: Bayesian Machine Learning in Metamaterial Design: Fragile Becomes Supercompressible
Miguel Bessa, Piotr Glowacki, Michael Houlder
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X43.00012: A roadmap for machine learning in alloy modeling
Gus Hart, Tim Mueller, Cormac Toher, Stefano Curtarolo
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X43.00013: Leveraging machine learning to determine nanoscale structures from theory and experiments
Venkata Surya Chaitanya Kolluru, Spencer Hills, Eric Schwenker, Nobuya Watanabe, Fatih G Sen, Arun Kumar Mannodi Kanakkithodi, Michael Sternberg, Maria Chan
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X43.00014: Machine learning for novel and improved inorganic scintillators
Anjana Talapatra, Christopher Stanek, Blas Pedro Uberuaga, Ghanshyam Pilania
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X43.00015: Exploring Information Density in Crystalline and Amorphous Configurations using Deep Neural Networks
Shyam Dwaraknath, Wissam A Saidi
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