论文标题

GeneOnet:基于群体模棱两可的非企业运算符的新机器学习范式。蛋白质口袋检测的应用

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

论文作者

Bocchi, Giovanni, Frosini, Patrizio, Micheletti, Alessandra, Pedretti, Alessandro, Gratteri, Carmen, Lunghini, Filippo, Beccari, Andrea Rosario, Talarico, Carmine

论文摘要

如今,人们对可解释的机器学习技术的发展有了一个很大的聚光灯。在这里,我们介绍了一种基于群体模棱两可的非企业运算符的新计算范式,该范式可以被视为信息处理观察者的数学数学理论的产物。可以调整到不同情况的方法可能比其他常见工具具有许多优势,例如:知识注入和信息工程,相关功能的选择,少量参数和较高的透明度。我们选择在药物设计的关键问题上测试我们的方法,称为Geneonet:检测可以携带配体的蛋白质表面的口袋。实验结果证实,即使在相当小的训练集中,我们的方法也可以很好地工作,从而提供了极大的计算优势,而与其他最先进的方法的最终比较表明,GeneOnet在准确性方面提供了更好或可比的结果。

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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