Session • SC21

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Paper: HPC and Applications

Session Chair

Sally Ellingson

University of Kentucky

Event TypePaper

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TimeThursday, 18 November 202110:30am - 12pm CST

Location227-228

Presentations

10:30am - 11:00am CST	TensorKMC: Kinetic Monte Carlo Simulation of 50 Trillion Atoms Driven by Deep Learning on a New Generation of Sunway Supercomputer Authors Honghui Shang Xin Chen Xingyu Gao Rongfen Lin Lifang Wang Fang Li Qian Xiao Qiang Sun Lei Xu Leilei Zhu Fei Wang Yunquan Zhang Haifeng Song
11:00am - 11:30am CST	High-Throughput Virtual Screening of Small Molecule Inhibitors for SARS-CoV-2 Protein Targets with Deep Fusion Models Authors Garrett A. Stevenson Derek Jones Hyojin Kim W.F. Drew Bennett Brian J. Bennion Monica Borucki Feliza Bourguet Aidan Epstein Magdalena Franco Brooke Harmon Stewart He Max P. Katz Daniel Kirshner Victoria Lao Edmond Y. Lau Jacky Lo Kevin McLoughlin Richard Mosesso Deepa K. Murugesh Oscar A. Negrete Edwin A. Saada Brent Segelke Maxwell Stefan Marisa W. Torres Dina Weilhammer Sergio Wong Yue Yang Adam Zemla Xiaohua Zhang Fangqiang Zhu Felice C. Lightstone Jonathan E. Allen
11:30am - 12:00pm CST	High Performance Uncertainty Quantification with Parallelized Multilevel Markov Chain Monte Carlo Authors Linus Seelinger Anne Reinarz Leonhard Rannabauer Michael Bader Peter Bastian Robert Scheichl