Improving computation efficiency using input and architecture features for a virtual screening application

Autor:	Accordi, Gianmarco, Vitali, Emanuele, Gadioli, Davide, Crisci, Luigi, Cosenza, Biagio, Bisson, Mauro, Fatica, Massimiliano, Beccari, Andrea, Palermo, Gianluca
Rok vydání:	2023
Předmět:	Computer Science - Computational Engineering Finance and Science Computer Science - Hardware Architecture Computer Science - Distributed Parallel and Cluster Computing
Druh dokumentu:	Working Paper
Popis:	Virtual screening is an early stage of the drug discovery process that selects the most promising candidates. In the urgent computing scenario it is critical to find a solution in a short time frame. In this paper, we focus on a real-world virtual screening application to evaluate out-of-kernel optimizations, that consider input and architecture features to improve the computation efficiency on GPU. Experiment results on a modern supercomputer node show that we can almost double the performance. Moreover, we implemented the optimization using SYCL and it provides a consistent benefit with the CUDA optimization. A virtual screening campaign can use this gain in performance to increase the number of evaluated candidates, improving the probability of finding a drug.
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2303.06150 Zobrazit plný text záznamu View this record from Arxiv