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LIgand Generator and portable drug discovery platform AT Exascale

Livrables

Initial Validation Result

Initial validation of the different solution components and of the solution as a whole

Publications

On the Compilation Performance of Current SYCL Implementations

Auteurs: Thoman, Peter and Molina Heredia, Facundo and Fahringer, Thomas
Publié dans: IWOCL 22: International Workshop on OpenCL, 2022
Éditeur: ACM
DOI: 10.1145/3529538.3529548

FLEXDP: flexible frequency scaling for energy-delay product optimization of GPU applications

Auteurs: Kaijie Fan, Biagio Cosenza, Ben H. H. Juurlink
Publié dans: ACM International Conference on Computing Frontiers, 2022
Éditeur: ACM
DOI: 10.1145/3528416.3530241

Towards a Portable Drug Discovery Pipeline with SYCL 2020

Auteurs: Luigi Crisci, Majid Salimi Beni, Biagio Cosenza, Nicolò Scipione, Davide Gadioli, Emanuele Vitali,Gianluca Palermo, Andrea Rosario Beccari
Publié dans: IWOCL 22: International Workshop on OpenCL, 2021
Éditeur: ACM
DOI: 10.1145/3529538.3529688

HyperQueue: Overcoming Limitations of HPC Job Managers

Auteurs: Stanislav Böhm, Jakub Beránek, Vojtěch Cima, Roman Macháček, Vyomkesh Jha, Alfréd Kočí, Branislav Jansík, Jan Martinovič
Publié dans: SC 21, The International Conference for High Performance Computing, Networking, Storage, and Analysis, 2021
Éditeur: SC 21, The International Conference for High Performance Computing, Networking, Storage, and Analysis

ndzip-gpu: efficient lossless compression of scientific floating-point data on GPUs

Auteurs: Fabian Knorr, Peter Thoman, Thomas Fahringer
Publié dans: SC '21: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, 2021
Éditeur: ACM
DOI: 10.1145/3458817.3476224

An extreme-scale virtual screening platform for drug discovery

Auteurs: Gadioli, Davide and Vitali, Emanuele and Ficarelli, Federico and Latini, Chiara and Manelfi, Candida and Talarico, Carmine and Silvano, Cristina and Beccari, Andrea. R. and Palermo, Gianluca
Publié dans: ACM International Conference on Computing Frontiers, 2022
Éditeur: ACM
DOI: 10.1145/3528416.3530872

Understanding the I/O Impact on the Performance of High-Throughput Molecular Docking

Auteurs: Stefano Markidis, Davide Gadioli, Emanuele Vitali, Gianluca Palermo
Publié dans: PDSW 2021 (SC21 Workshop) 6TH INTERNATIONAL PARALLEL DATA SYSTEMS WORKSHOP (HELD IN CONJUNCTION WITH SC21: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS), 2021
Éditeur: IEEE Xplore
DOI: 10.1109/pdsw54622.2021.00007

Celerity: How (Well) Does the SYCL API Translate to Distributed Clusters?

Auteurs: Philip Salzmann, Fabian Knorr, Peter Thoman, Biagio Cosenza
Publié dans: IWOCL 22: International Workshop on OpenCL, 2022
Éditeur: ACM
DOI: 10.1145/3529538.3530004

A Review on Parallel Virtual Screening Softwares for High-Performance Computers

Auteurs: Natarajan Arul Murugan , Artur Podobas , Davide Gadioli , Emanuele Vitali , Gianluca Palermo, Stefano Markidis
Publié dans: Pharmaceuticals, 2022, ISSN 1424-8247
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ph15010063

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