HPC

Enabling performance portability on the LiGen drug discovery pipeline
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Integrating Bayesian Optimization and Machine Learning for the Optimal Configuration of Cloud Systems
Bayesian Optimization (BO) is an efficient method for finding optimal cloud configurations for several types of applications. On the …
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Out of kernel tuning and optimizations for portable large-scale docking experiments on GPUs
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Unlocking performance portability on LUMI-G supercomputer: A virtual screening case study
High-Performance Computing is the target system for virtual screening applications, which aim to suggest which candidates to test in …
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EXSCALATE: An Extreme-Scale Virtual Screening Platform for Drug Discovery Targeting Polypharmacology to Fight SARS-CoV-2
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An extreme-scale virtual screening platform for drug discovery
Virtual screening is one of the early stages that aims to select a set of promising ligands from a vast chemical library. Molecular …
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Legio: fault resiliency for embarrassingly parallel MPI applications
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