GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection

• URL: http://arxiv.org/abs/2202.00451v1
• Date: Mon, 31 Jan 2022 11:14:51 GMT
• Title: GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection
• Authors: Giovanni Bocchi, Patrizio Frosini, Alessandra Micheletti, Alessandro Pedretti, Carmen Gratteri, Filippo Lunghini, Andrea Rosario Beccari, Carmine Talarico
• Abstract summary: We introduce a new computational paradigm based on Group Equivariant Non-Expansive Operators. We test our method, called GENEOnet, on a key problem in drug design: detecting pockets on the surface of proteins that can host.
• Score: 97.5153823429076
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Nowadays there is a big spotlight cast on the development of techniques of explainable machine learning. Here we introduce a new computational paradigm based on Group Equivariant Non-Expansive Operators, that can be regarded as the product of a rising mathematical theory of information-processing observers. This approach, that can be adjusted to different situations, may have many advantages over other common tools, like Neural Networks, such as: knowledge injection and information engineering, selection of relevant features, small number of parameters and higher transparency. We chose to test our method, called GENEOnet, on a key problem in drug design: detecting pockets on the surface of proteins that can host ligands. Experimental results confirmed that our method works well even with a quite small training set, providing thus a great computational advantage, while the final comparison with other state-of-the-art methods shows that GENEOnet provides better or comparable results in terms of accuracy.

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