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Scalable HPC & AI infrastructure for COVID-19 therapeutics

Publication Type
Conference Paper
Book Title
PASC '21: Proceedings of the Platform for Advanced Scientific Computing Conference
Publication Date
Page Numbers
1 to 13
Publisher Location
New York, New York, United States of America
Conference Name
PASC '21: Platform for Advanced Scientific Computing Conference
Conference Location
Geneva, Switzerland
Conference Sponsor
Association for Computing Machinery (ACM) and the Swiss National Supercomputing Centre (CSCS)
Conference Date

COVID-19 has claimed more than 2.7 × 10^6 lives and resulted in over 124 × 10^6 infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. We discuss innovations in computational infrastructure and methods that are accelerating and advancing drug design. Specifically, we describe several methods that integrate artificial intelligence and simulation-based approaches, and the design of computational infrastructure to support these methods at scale. We discuss their implementation, characterize their performance, and highlight science advances that these capabilities have enabled.