Scalable HPC and AI Infrastructure for COVID-19 Therapeutics

by   Hyungro Lee, et al.

COVID-19 has claimed more 1 million lives and resulted in over 40 million infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. In response, the DOE recently established the Medical Therapeutics project as part of the National Virtual Biotechnology Laboratory, and tasked it with creating the computational infrastructure and methods necessary to advance therapeutics development. 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 and characterize their performance, and highlight science advances that these capabilities have enabled.



page 4

page 7

page 8


IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads

The drug discovery process currently employed in the pharmaceutical indu...

Infrastructure for Artificial Intelligence, Quantum and High Performance Computing

High Performance Computing (HPC), Artificial Intelligence (AI)/Machine L...

Artificial Intelligence (AI) and Big Data for Coronavirus (COVID-19) Pandemic: A Survey on the State-of-the-Arts

The very first infected novel coronavirus case (COVID-19) was found in H...

COVID-19 Tests Gone Rogue: Privacy, Efficacy,Mismanagement and Misunderstandings

COVID-19 testing, the cornerstone for effective screening and identifica...

Bringing AI pipelines onto cloud-HPC: setting a baseline for accuracy of COVID-19 AI diagnosis

HPC is an enabling platform for AI. The introduction of AI workloads in ...

Accelerating the Development of Multimodal, Integrative-AI Systems with Platform for Situated Intelligence

We describe Platform for Situated Intelligence, an open-source framework...

Co-design and Co-simulation for Engineering Systems: Insights from the Sustainable Infrastructure Planning Game

This paper draws on perspectives from co-design as an integrative and co...
This week in AI

Get the week's most popular data science and artificial intelligence research sent straight to your inbox every Saturday.