Pubblicazioni

Protocol to explain support vector machine predictions via exact Shapley value computation

2024 - STAR PROTOCOLS
Mastropietro, Andrea; Bajorath, Jürgen

Learning characteristics of graph neural networks predicting protein–ligand affinities

2023 - NATURE MACHINE INTELLIGENCE
Mastropietro, Andrea; Pasculli, Giuseppe; Bajorath, Jürgen

Calculation of exact Shapley values for explaining support vector machine models using the radial basis function kernel

2023 - SCIENTIFIC REPORTS
Mastropietro, Andrea; Feldmann, Christian; Bajorath, Jürgen

EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks

2022 - ISCIENCE
Mastropietro, Andrea; Pasculli, Giuseppe; Feldmann, Christian; Rodríguezpérez, Raquel; Bajorath, Jürgen

Protocol to explain graph neural network predictions using an edge-centric Shapley value-based approach

2022 - STAR PROTOCOLS
Mastropietro, Andrea; Pasculli, Giuseppe; Bajorath, Jürgen

Teaching and learning computational drug design: student investigations of 3D quantitative structure–activity relationships through web applications

2020 - JOURNAL OF CHEMICAL EDUCATION
Ragno, Rino; Esposito, Valeria; Di Mario, Martina; Masiello, Stefano; Viscovo, Marco; Cramer, Richard

© Università degli Studi di Roma "La Sapienza" - Piazzale Aldo Moro 5, 00185 Roma