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STAR Protocols|April 12, 2024
Protocol to explain support vector machine predictions via exact Shapley value computationAndrea Mastropietro, Jürgen Bajorath
STAR Protocols|January 3, 2023
Protocol to explain graph neural network predictions using an edge-centric Shapley value-based approachAndrea Mastropietro, Giuseppe Pasculli, Jürgen Bajorath
Scientific Reports|November 10, 2023
Calculation of exact Shapley values for explaining support vector machine models using the radial basis function kernelAndrea Mastropietro, Christian Feldmann, Jürgen Bajorath
Scientific Reports|June 29, 2026
Explainable artificial intelligence reveals divergent learning in pharmacophore-based hierarchical pooling graph neural networksMaria Julia Teja Urrutia, Andrea Mastropietro, Jürgen Bajorath
Iscience|September 22, 2022
EdgeSHAPer: Bond-centric Shapley value-based explanation method for graph neural networksAndrea Mastropietro, Giuseppe Pasculli, Christian Feldmann, et al.
F1000Research|October 19, 2017
Expanding the chemical information science gatewayJürgen Bajorath
Drug Discovery Today. Technologies|September 21, 2013
Large-scale SAR analysisJürgen Bajorath
F1000Research|March 8, 2016
Computer-aided drug discoveryJürgen Bajorath
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