Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session A60: AI Materials Design and Discovery I

Sponsoring Units: GDS DCOMP
Chair: Cheng-Chien Chen, Univ of Alabama at Birmingham; Sergei Kalinin, Oak Ridge National Lab

Monday, March 15, 2021 8:00AM - 8:36AM Live		A60.00001: Network Theory Meets Materials Science Invited Speaker: Christopher Wolverton
Monday, March 15, 2021 8:36AM - 8:48AM Live		A60.00002: Neural network – assisted search for active site ensembles in dilute bimetallic nanoparticle catalysts Nicholas Marcella, Steven Torrisi, Jin Soo Lim, Boris Kozinsky, Anatoly Frenkel
Monday, March 15, 2021 8:48AM - 9:00AM Live		A60.00003: Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks Attila Cangi, J. A. Ellis, Normand Arthur Modine, J. Adam Stephens, Aidan Thompson, Sivasankaran Rajamanickam
Monday, March 15, 2021 9:00AM - 9:12AM Live		A60.00004: Graph Neural Network for Metal Organic Framework Potential Energy Approximation: Energy Landscape Database and Rigidity Christopher Owen, Shehtab Zaman
Monday, March 15, 2021 9:12AM - 9:24AM Live		A60.00005: Symmetry incorporated graph convolutional neural networks for solid-state materials Weiyi Gong, Hexin Bai, Peng Chu, Haibin Ling, Qimin Yan
Monday, March 15, 2021 9:24AM - 9:36AM Live		A60.00006: CCDCGAN: Inverse design of crystal structures Teng Long, Nuno Fortunato, Yixuan Zhang, Chen Shen, Oliver Gutfleisch, Hongbin Zhang
Monday, March 15, 2021 9:36AM - 9:48AM Live		A60.00007: Network-based representation and analysis of materials space Alexander Veremyev, Laalitha Liyanage, Marco Fornari, Vladimir Boginski, Stefano Curtarolo, Sergiy Butenko, Marco Buongiorno Nardelli
Monday, March 15, 2021 9:48AM - 10:00AM Live		A60.00008: Uncovering the Relationship Between Thermal Conductivity and Anharmonicity with Symbolic Regression Thomas Alexander Reichmanis Purcell, Matthias Scheffler, Luca M. Ghiringhelli, Christian Carbogno
Monday, March 15, 2021 10:00AM - 10:12AM Live		A60.00009: Enhanced Machine Learning Models for Structure-Property Mapping with Principal Covariates Regression Rose K. Cersonsky, Benjamin A. Helfrecht, Guillaume Fraux, Edgar Engel, Michele Ceriotti
Monday, March 15, 2021 10:12AM - 10:24AM Live		A60.00010: Graph Neural Network for Metal-Organic Framework Potential Energy Approximation Shehtab Zaman, Christopher Owen, Kenneth Chiu, Michael Lawler
Monday, March 15, 2021 10:24AM - 10:36AM Live		A60.00011: Towards Inverse Design of Metal-Organic Frameworks to Maximize Hydrogen Storage using Deep Learning Kevin Phillips, Shehtab Zaman, Kenneth Chiu, Michael Lawler
Monday, March 15, 2021 10:36AM - 10:48AM Live		A60.00012: Predicting geometric properties of metal-organic frameworks by fusing 3D and graph convolutional neural networks Jacob Barkovitch, Musen Zhou, Shehtab Zaman, Kenneth Chiu, Michael Lawler, Jianzhong Wu
Monday, March 15, 2021 10:48AM - 11:00AM Live		A60.00013: Generating Multiscale Amorphous Molecular Structures Using Deep Learning: A Study in 2D Lena Simine, Michael Kilgour, Nicolas Gastellu, David Yu-Tung Hui, Yoshua Bengio

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Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session A60: AI Materials Design and Discovery I

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