Andrea Rosario Beccari

34 papers A 1C 2Journal 21Unranked 10
YearRankTypeTitle / Venue / Authors
2025 J jnl
Condensation of Force Field Parameters from Machine Learning Predicted Distributions for High-Throughput Virtual Screening Applications.
J. Chem. Inf. Model.
Domenico Bonanni, Yuedong Zhang, Davide Gadioli, Gianluca Scarpellini, Pietro Morerio, Alessio Del Bue, Andrea Rosario Beccari, Gianluca Palermo
2025 J jnl
GENEOnet: Statistical analysis supporting explainability and trustworthiness.
CoRR
Giovanni Bocchi, Patrizio Frosini, Alessandra Micheletti, Alessandro Pedretti, Carmen Gratteri, Filippo Lunghini, Andrea Rosario Beccari, Carmine Talarico
2025 J jnl
Prediction of UGT-mediated phase II metabolism via ligand- and structure-based predictive models.
J. Cheminformatics
Ludovica Bono, Filippo Lunghini, Emanuela Sabato, Akash Deep Biswas, Angelica Mazzolari, Alessandro Pedretti, Andrea Rosario Beccari, Giulio Vistoli, Serena Vittorio
2025 J jnl
ProfhEX: Empowering Early Drug Discovery with Machine Learning-Based Target Profiling and Liability Prediction.
J. Chem. Inf. Model.
Filippo Lunghini, Carmen Cerchia, Anna Fava, Vincenzo Pisapia, Francesco Sacco, Andrea Rosario Beccari
2024 J jnl
"DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases.
J. Cheminformatics
Candida Manelfi, Valerio Tazzari, Filippo Lunghini, Carmen Cerchia, Anna Fava, Alessandro Pedretti, Pieter F. W. Stouten, Giulio Vistoli, Andrea Rosario Beccari
2024 — conf
A geometric XAI approach to protein pocket detection.
xAI (Late-breaking Work, Demos, Doctoral Consortium)
Giovanni Bocchi, Patrizio Frosini, Alessandra Micheletti, Alessandro Pedretti, Gianluca Palermo, Davide Gadioli, Carmen Gratteri, Filippo Lunghini, Andrea Rosario Beccari, Anna Fava, Carmine Talarico
2024 J jnl
Enabling performance portability on the LiGen drug discovery pipeline.
Future Gener. Comput. Syst.
Luigi Crisci, Lorenzo Carpentieri, Biagio Cosenza, Gianmarco Accordi, Davide Gadioli, Emanuele Vitali, Gianluca Palermo, Andrea Rosario Beccari
2024 J jnl
Exploring the future of biopharmaceutical drug discovery: can advanced AI platforms overcome current challenges?
Discov. Artif. Intell.
Alberto Bettanti, Andrea Rosario Beccari, Marco Biccarino
2024 J jnl
GPU-optimized approaches to molecular docking-based virtual screening in drug discovery: A comparative analysis.
J. Parallel Distributed Comput.
Emanuele Vitali, Federico Ficarelli, Mauro Bisson, Davide Gadioli, Gianmarco Accordi, Massimiliano Fatica, Andrea Rosario Beccari, Gianluca Palermo
2024 — conf
LIGATE - LIgand Generator and portable drug discovery platform AT Exascale.
CF (Companion)
Gianluca Palermo, Gianmarco Accordi, Davide Gadioli, Yuedong Zhang, Emanuele Vitali, Bruno Guindani, Danilo Ardagna, Cristina Silvano, Andrea Rosario Beccari, Domenico Bonanni, Carmine Talarico, Filippo Lunghini, Akash Deep Biswas, Jan Martinovic, Martin Golasowski, Paulo Silva, Ada Böhm, Jakub Beránek, Jan Krenek, Branislav Jansik, Peter Thoman, Philip Salzmann, Thomas Fahringer, Torsten Schwede, Leila Tamara Alexander, Gerardo Tauriello, Janani Durairaj, Biagio Cosenza, Luigi Crisci, Andrew Emerson, Federico Ficarelli, Erik Lindahl, Sebastian Wingbermühle, Daniele Gregori, Silvano Coletti, Emanuele Sana, Philipp Gschwandtner
2024 — conf
Unlocking performance portability on LUMI-G supercomputer: A virtual screening case study.
IWOCL
Gianmarco Accordi, Davide Gadioli, Gianluca Palermo, Luigi Crisci, Lorenzo Carpentieri, Biagio Cosenza, Andrea Rosario Beccari
2024 — conf
ZSMILES: An Approach for Efficient SMILES Storage for Random Access in Virtual Screening.
IPDPS (Workshops)
Gianmarco Accordi, Davide Gadioli, Giorgio Seguini, Andrea Rosario Beccari, Gianluca Palermo
2024 J jnl
ZSMILES: an approach for efficient SMILES storage for random access in Virtual Screening.
CoRR
Gianmarco Accordi, Davide Gadioli, Giorgio Seguini, Andrea Rosario Beccari, Gianluca Palermo
2023 — conf
Domain-Specific Energy Modeling for Drug Discovery and Magnetohydrodynamics Applications.
SC Workshops
Lorenzo Carpentieri, Marco D'Antonio, Kaijie Fan, Luigi Crisci, Biagio Cosenza, Federico Ficarelli, Daniele Cesarini, Gianmarco Accordi, Davide Gadioli, Gianluca Palermo, Peter Thoman, Philip Salzmann, Philipp Gschwandtner, Markus Wippler, Filippo Marchetti, Daniele Gregori, Andrea Rosario Beccari
2023 J jnl
EXSCALATE: An Extreme-Scale Virtual Screening Platform for Drug Discovery Targeting Polypharmacology to Fight SARS-CoV-2.
IEEE Trans. Emerg. Top. Comput.
Davide Gadioli, Emanuele Vitali, Federico Ficarelli, Chiara Latini, Candida Manelfi, Carmine Talarico, Cristina Silvano, Carlo Cavazzoni, Gianluca Palermo, Andrea Rosario Beccari
2023 J jnl
ProfhEX: AI-based platform for small molecules liability profiling.
J. Cheminformatics
Filippo Lunghini, Anna Fava, Vincenzo Pisapia, Francesco Sacco, Daniela Iaconis, Andrea Rosario Beccari
2023 — conf
Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: the LIGATE Approach.
CF
Gianluca Palermo, Gianmarco Accordi, Davide Gadioli, Emanuele Vitali, Cristina Silvano, Bruno Guindani, Danilo Ardagna, Andrea Rosario Beccari, Domenico Bonanni, Carmine Talarico, Filippo Lunghini, Jan Martinovic, Paulo Silva, Ada Bohm, Jakub Beránek, Jan Krenek, Branislav Jansik, Biagio Cosenza, Luigi Crisci, Peter Thoman, Philip Salzmann, Thomas Fahringer, Leila T. Alexander, Gerardo Tauriello, Torsten Schwede, Janani Durairaj, Andrew Emerson, Federico Ficarelli, Sebastian Wingbermühle, Erik Lindahl, Daniele Gregori, Emanuele Sana, Silvano Coletti, Philipp Gschwandtner
2023 J jnl
Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: the LIGATE Approach.
CoRR
Gianluca Palermo, Gianmarco Accordi, Davide Gadioli, Emanuele Vitali, Cristina Silvano, Bruno Guindani, Danilo Ardagna, Andrea Rosario Beccari, Domenico Bonanni, Carmine Talarico, Filippo Lunghini, Jan Martinovic, Paulo Silva, Ada Bohm, Jakub Beránek, Jan Krenek, Branislav Jansik, Luigi Crisci, Biagio Cosenza, Peter Thoman, Philip Salzmann, Thomas Fahringer, Leila T. Alexander, Gerardo Tauriello, Torsten Schwede, Janani Durairaj, Andrew Emerson, Federico Ficarelli, Sebastian Wingbermühle, Erik Lindahl, Daniele Gregori, Emanuele Sana, Silvano Coletti, Philipp Gschwandtner
2022 — conf
An extreme-scale virtual screening platform for drug discovery.
CF
Davide Gadioli, Emanuele Vitali, Federico Ficarelli, Chiara Latini, Candida Manelfi, Carmine Talarico, Cristina Silvano, Andrea Rosario Beccari, Gianluca Palermo
2022 J jnl
GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection.
CoRR
Giovanni Bocchi, Patrizio Frosini, Alessandra Micheletti, Alessandro Pedretti, Carmen Gratteri, Filippo Lunghini, Andrea Rosario Beccari, Carmine Talarico
2022 J jnl
GPU-optimized Approaches to Molecular Docking-based Virtual Screening in Drug Discovery: A Comparative Analysis.
CoRR
Emanuele Vitali, Federico Ficarelli, Mauro Bisson, Davide Gadioli, Massimiliano Fatica, Andrea Rosario Beccari, Gianluca Palermo
2021 J jnl
"Molecular Anatomy": a new multi-dimensional hierarchical scaffold analysis tool.
J. Cheminformatics
Candida Manelfi, Marica Gemei, Carmine Talarico, Carmen Cerchia, Anna Fava, Filippo Lunghini, Andrea Rosario Beccari
2021 J jnl
EXSCALATE: An extreme-scale in-silico virtual screening platform to evaluate 1 trillion compounds in 60 hours on 81 PFLOPS supercomputers.
CoRR
Davide Gadioli, Emanuele Vitali, Federico Ficarelli, Chiara Latini, Candida Manelfi, Carmine Talarico, Cristina Silvano, Carlo Cavazzoni, Gianluca Palermo, Andrea Rosario Beccari
2021 J jnl
Tunable approximations to control time-to-solution in an HPC molecular docking Mini-App.
J. Supercomput.
Davide Gadioli, Gianluca Palermo, Stefano Cherubin, Emanuele Vitali, Giovanni Agosta, Candida Manelfi, Andrea Rosario Beccari, Carlo Cavazzoni, Nico Sanna, Cristina Silvano
2019 C conf
Supporting the Scale-Up of High Performance Application to Pre-Exascale Systems: The ANTAREX Approach.
PDP
Cristina Silvano, Giovanni Agosta, Andrea Bartolini, Andrea Rosario Beccari, Luca Benini, Loïc Besnard, João Bispo, Radim Cmar, João M. P. Cardoso, Carlo Cavazzoni, Daniele Cesarini, Stefano Cherubin, Federico Ficarelli, Davide Gadioli, Martin Golasowski, Imane Lasri, Antonio Libri, Candida Manelfi, Jan Martinovic, Gianluca Palermo, Pedro Pinto, Erven Rohou, Nico Sanna, Katerina Slaninová, Emanuele Vitali
2019 J jnl
The ANTAREX Domain Specific Language for High Performance Computing.
CoRR
Cristina Silvano, Giovanni Agosta, Andrea Bartolini, Andrea Rosario Beccari, Luca Benini, Loïc Besnard, João Bispo, Radim Cmar, João M. P. Cardoso, Carlo Cavazzoni, Daniele Cesarini, Stefano Cherubin, Federico Ficarelli, Davide Gadioli, Martin Golasowski, Antonio Libri, Jan Martinovic, Gianluca Palermo, Pedro Pinto, Erven Rohou, Katerina Slaninová, Emanuele Vitali
2019 J jnl
The ANTAREX domain specific language for high performance computing.
Microprocess. Microsystems
Cristina Silvano, Giovanni Agosta, Andrea Bartolini, Andrea Rosario Beccari, Luca Benini, Loïc Besnard, João Bispo, Radim Cmar, João M. P. Cardoso, Carlo Cavazzoni, Daniele Cesarini, Stefano Cherubin, Federico Ficarelli, Davide Gadioli, Martin Golasowski, Antonio Libri, Jan Martinovic, Gianluca Palermo, Emanuele Vitali
2019 J jnl
Tunable Approximations to Control Time-to-Solution in an HPC Molecular Docking Mini-App.
CoRR
Davide Gadioli, Gianluca Palermo, Stefano Cherubin, Emanuele Vitali, Giovanni Agosta, Candida Manelfi, Andrea Rosario Beccari, Carlo Cavazzoni, Nico Sanna, Cristina Silvano
2018 J jnl
ADPredict: ADP-ribosylation site prediction based on physicochemical and structural descriptors.
Bioinform.
Matteo Lo Monte, Candida Manelfi, Marica Gemei, Daniela Corda, Andrea Rosario Beccari
2018 C conf
ANTAREX: A DSL-Based Approach to Adaptively Optimizing and Enforcing Extra-Functional Properties in High Performance Computing.
DSD
Cristina Silvano, Giovanni Agosta, Andrea Bartolini, Andrea Rosario Beccari, Luca Benini, Loïc Besnard, João Bispo, Radim Cmar, João M. P. Cardoso, Carlo Cavazzoni, Stefano Cherubin, Davide Gadioli, Martin Golasowski, Imane Lasri, Jan Martinovic, Gianluca Palermo, Pedro Pinto, Erven Rohou, Nico Sanna, Katerina Slaninová, Emanuele Vitali
2018 — conf
Autotuning and adaptivity in energy efficient HPC systems: the ANTAREX toolbox.
CF
Cristina Silvano, Gianluca Palermo, Giovanni Agosta, Amir H. Ashouri, Davide Gadioli, Stefano Cherubin, Emanuele Vitali, Luca Benini, Andrea Bartolini, Daniele Cesarini, João M. P. Cardoso, João Bispo, Pedro Pinto, Ricardo Nobre, Erven Rohou, Loïc Besnard, Imane Lasri, Nico Sanna, Carlo Cavazzoni, Radim Cmar, Jan Martinovic, Katerina Slaninová, Martin Golasowski, Andrea Rosario Beccari, Candida Manelfi
2017 — conf
The ANTAREX tool flow for monitoring and autotuning energy efficient HPC systems.
SAMOS
Cristina Silvano, Giovanni Agosta, Jorge G. Barbosa, Andrea Bartolini, Andrea Rosario Beccari, Luca Benini, João Bispo, João M. P. Cardoso, Carlo Cavazzoni, Stefano Cherubin, Radim Cmar, Davide Gadioli, Candida Manelfi, Jan Martinovic, Ricardo Nobre, Gianluca Palermo, Martin Palkovic, Pedro Pinto, Erven Rohou, Nico Sanna, Katerina Slaninová
2016 A conf
Autotuning and adaptivity approach for energy efficient Exascale HPC systems: The ANTAREX approach.
DATE
Cristina Silvano, Giovanni Agosta, Andrea Bartolini, Andrea Rosario Beccari, Luca Benini, João Bispo, Radim Cmar, João M. P. Cardoso, Carlo Cavazzoni, Jan Martinovic, Gianluca Palermo, Martin Palkovic, Pedro Pinto, Erven Rohou, Nico Sanna, Katerina Slaninová
2016 — conf
The ANTAREX approach to autotuning and adaptivity for energy efficient HPC systems.
Conf. Computing Frontiers
Cristina Silvano, Giovanni Agosta, Stefano Cherubin, Davide Gadioli, Gianluca Palermo, Andrea Bartolini, Luca Benini, Jan Martinovic, Martin Palkovic, Katerina Slaninová, João Bispo, João M. P. Cardoso, Rui Abreu, Pedro Pinto, Carlo Cavazzoni, Nico Sanna, Andrea Rosario Beccari, Radim Cmar, Erven Rohou