2 papers
cs.LG2020
Explainable Online Validation of Machine Learning Models for Practical Applications
Wolfgang Fuhl, Yao Rong, Thomas Motz +4
We present a reformulation of the regression and classification, which aims to validate the result of a machine learning algorithm. Our reformulation simplifies the original proble…
q-bio.BM2020
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research
Scott LeGrand, Aaron Scheinberg, Andreas F. Tillack +12
Protein-ligand docking is an in silico tool used to screen potential drug compounds for their ability to bind to a given protein receptor within a drug-discovery campaign. Experime…