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04/10/2021
Achieving 100X faster simulations of complex biological phenomena by coupling ML to HPC ensembles
The use of ML methods to dynamically steer ensemble-based simulations pr...
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03/04/2021
Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers
The race to meet the challenges of the global pandemic has served as a r...
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12/01/2020
Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins
We outline recent developments in artificial intelligence (AI) and machi...
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10/20/2020
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics
COVID-19 has claimed more 1 million lives and resulted in over 40 millio...
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10/13/2020
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
The drug discovery process currently employed in the pharmaceutical indu...
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09/17/2019
