Related papers: GENEOnet: Statistical analysis supporting explaina…

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…

The theory of Group Equivariant Non-Expansive Operators (GENEOs) was initially developed in Topological Data Analysis for the geometric approximation of data observers, including their invariances and symmetries. This paper departs from…

Geometric and Topological Deep Learning are rapidly growing research areas that enhance machine learning through the use of geometric and topological structures. Within this framework, Group Equivariant Non-Expansive Operators (GENEOs) have…

This paper introduces a rigorous mathematical framework for neural network explainability, and more broadly for the explainability of equivariant operators called Group Equivariant Operators (GEOs) based on Group Equivariant Non-Expansive…

In this paper we establish a bridge between Topological Data Analysis and Geometric Deep Learning, adapting the topological theory of group equivariant non-expansive operators (GENEOs) to act on the space of all graphs weighted on vertices…

Generative AI (GenAI) marked a shift from AI being able to recognize to AI being able to generate solutions for a wide variety of tasks. As the generated solutions and applications become increasingly more complex and multi-faceted, novel…

Generative artificial intelligence (GenAI) has become a transformative approach in bioinformatics that often enables advancements in genomics, proteomics, transcriptomics, structural biology, and drug discovery. To systematically identify…

Advances in machine learning have led to graph neural network-based methods for drug discovery, yielding promising results in molecular design, chemical synthesis planning, and molecular property prediction. However, current graph neural…

Artificial Intelligence (AI), and in particular, the explainability thereof, has gained phenomenal attention over the last few years. Whilst we usually do not question the decision-making process of these systems in situations where only…

In this article, we propose a topological model to encode partial equivariance in neural networks. To this end, we introduce a class of operators, called P-GENEOs, that change data expressed by measurements, respecting the action of certain…

With the rapid deployment of graph neural networks (GNNs) based techniques into a wide range of applications such as link prediction, node classification, and graph classification the explainability of GNNs has become an indispensable…

Last years have been characterized by an upsurge of opaque automatic decision support systems, such as Deep Neural Networks (DNNs). Although they have great generalization and prediction skills, their functioning does not allow obtaining…

Explainable AI (XAI) is a research area whose objective is to increase trustworthiness and to enlighten the hidden mechanism of opaque machine learning techniques. This becomes increasingly important in case such models are applied to the…

To advance the transparency of learning machines such as Deep Neural Networks (DNNs), the field of Explainable AI (XAI) was established to provide interpretations of DNNs' predictions. While different explanation techniques exist, a popular…

Biomolecular networks underpin emerging technologies in synthetic biology-from robust biomanufacturing and metabolic engineering to smart therapeutics and cell-based diagnostics-and also provide a mechanistic language for understanding…

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they…

Artificial intelligence (AI) systems utilizing deep neural networks (DNNs) and machine learning (ML) algorithms are widely used for solving important problems in bioinformatics, biomedical informatics, and precision medicine. However,…

Explainable AI (XAI) aims to provide interpretations for predictions made by learning machines, such as deep neural networks, in order to make the machines more transparent for the user and furthermore trustworthy also for applications in…

Recent legislative regulations have underlined the need for accountable and transparent artificial intelligence systems and have contributed to a growing interest in the Explainable Artificial Intelligence (XAI) field. Nonetheless, the lack…

Understanding the reasoning behind deep learning model predictions is crucial in cheminformatics and drug discovery, where molecular design determines their properties. However, current evaluation frameworks for Explainable AI (XAI) in this…