Thursday, March 17, 2022
8:00AM - 8:12AM
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S01.00001: Atomistic Line Graph Neural Network for Improved Materials Property Predictions
Kamal Choudhary, Brian DeCost
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Thursday, March 17, 2022
8:12AM - 8:24AM
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S01.00002: Graph Neural Networks that incorporate Physical Structure
Erik Thiede, Wenda Zhou, Risi Kondor
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Thursday, March 17, 2022
8:24AM - 8:36AM
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S01.00003: Data augmentation techniques to improve material property prediction performance using Graph Neural Networks
Rishikesh Magar
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Thursday, March 17, 2022
8:36AM - 8:48AM
Withdrawn
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S01.00004: Kinetics studies of gas phase reactions using neural network potentials
Adrian Gordon, Jason D Goodpaster
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Thursday, March 17, 2022
8:48AM - 9:00AM
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S01.00005: Yet Another Reaction Prediction v2.0: Advances in Automatic Reaction Prediction and Establishment of Benchmark Systems
Qiyuan Zhao, Brett M Savoie
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Thursday, March 17, 2022
9:00AM - 9:12AM
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S01.00006: Predicting the density of states of crystalline materials via machine learning
Francesco Ricci, Shufeng Kong, Dan Guevarra, Carla P Gomes, John M Gregoire, Jeffrey B Neaton
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Thursday, March 17, 2022
9:12AM - 9:24AM
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S01.00007: Machine learning Kohn-Sham potentials in time-dependent density functional theory
Jun Yang, James D Whitfield
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Thursday, March 17, 2022
9:24AM - 9:36AM
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S01.00008: Machine learning methodologies for accurate electron correlation energies and potential energy surfaces.
Jason D Goodpaster, Clara Kirkvold, Andrew M Johannesen, Quin H Hu, Adrian Gordon
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Thursday, March 17, 2022
9:36AM - 9:48AM
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S01.00009: Size-Extensivity of Machine Learning Potentials for Molecules
Murat Keceli, Alvaro Vazquez-Mayagoitia
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Thursday, March 17, 2022
9:48AM - 10:00AM
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S01.00010: Semi-Local Density Fingerprints for Machine Learning Molecular Properties, Intra-/Inter-molecular Interactions, and Chemical Reactions
Yang Yang, Zachary M Sparrow, Brian G Ernst, Trine K Quady, Justin Lee, Yan Yang, Lijie Tu, Robert A Distasio
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Thursday, March 17, 2022
10:00AM - 10:12AM
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S01.00011: Unsupervised machine learning approach for detecting second order phase transition in three-dimensional liquid mixtures
Inhyuk Jang, Supreet Kaur, Arun Yethiraj
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Thursday, March 17, 2022
10:12AM - 10:24AM
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S01.00012: Fully Automated Nanoscale to Atomistic Structure from Theory and X-Ray Spectroscopy Experiments
Davis G Unruh, Chaitanya Kolluru, Eli D Kinigstein, Xiaoyi Zhang, Maria K Chan
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Thursday, March 17, 2022
10:24AM - 10:36AM
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S01.00013: Comprehensive Analysis of Machine-Learning Kernels for Predicting Molecular Properties
Mirela Puleva, Leonardo Medrano Sandonas, Artem Kokorin, Alexandre Tkatchenko
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Thursday, March 17, 2022
10:36AM - 10:48AM
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S01.00014: Machine learning density functionals from the random-phase approximation
Stefan Riemelmoser, Carla Verdi, Merzuk Kaltak, Georg Kresse
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