Explainable Artificial Intelligence for Drug Discovery and Development -- A Comprehensive Survey

The field of drug discovery has experienced a remarkable transformation with the advent of artificial intelligence (AI) and machine learning (ML) technologies. However, as these AI and ML models are becoming more complex, there is a growing need for transparency and interpretability of the models. Explainable Artificial Intelligence (XAI) is a novel approach that addresses this issue and provides a more interpretable understanding of the predictions made by machine learning models. In recent years, there has been an increasing interest in the application of XAI techniques to drug discovery. This review article provides a comprehensive overview of the current state-of-the-art in XAI for drug discovery, including various XAI methods, their application in drug discovery, and the challenges and limitations of XAI techniques in drug discovery. The article also covers the application of XAI in drug discovery, including target identification, compound design, and toxicity prediction. Furthermore, the article suggests potential future research directions for the application of XAI in drug discovery. The aim of this review article is to provide a comprehensive understanding of the current state of XAI in drug discovery and its potential to transform the field.Comment: 13 pages, 3 figure

Classification of Explainable Artificial Intelligence Methods through Their Output Formats

Machine and deep learning have proven their utility to generate data-driven models with high accuracy and precision. However, their non-linear, complex structures are often difficult to interpret. Consequently, many scholars have developed a plethora of methods to explain their functioning and the logic of their inferences. This systematic review aimed to organise these methods into a hierarchical classification system that builds upon and extends existing taxonomies by adding a significant dimension—the output formats. The reviewed scientific papers were retrieved by conducting an initial search on Google Scholar with the keywords “explainable artificial intelligence”; “explainable machine learning”; and “interpretable machine learning”. A subsequent iterative search was carried out by checking the bibliography of these articles. The addition of the dimension of the explanation format makes the proposed classification system a practical tool for scholars, supporting them to select the most suitable type of explanation format for the problem at hand. Given the wide variety of challenges faced by researchers, the existing XAI methods provide several solutions to meet the requirements that differ considerably between the users, problems and application fields of artificial intelligence (AI). The task of identifying the most appropriate explanation can be daunting, thus the need for a classification system that helps with the selection of methods. This work concludes by critically identifying the limitations of the formats of explanations and by providing recommendations and possible future research directions on how to build a more generally applicable XAI method. Future work should be flexible enough to meet the many requirements posed by the widespread use of AI in several fields, and the new regulation

On the Multiple Roles of Ontologies in Explainable AI

This paper discusses the different roles that explicit knowledge, in particular ontologies, can play in Explainable AI and in the development of human-centric explainable systems and intelligible explanations. We consider three main perspectives in which ontologies can contribute significantly, namely reference modelling, common-sense reasoning, and knowledge refinement and complexity management. We overview some of the existing approaches in the literature, and we position them according to these three proposed perspectives. The paper concludes by discussing what challenges still need to be addressed to enable ontology-based approaches to explanation and to evaluate their human-understandability and effectiveness

On the Multiple Roles of Ontologies in Explainable AI

This paper discusses the different roles that explicit knowledge, in particular ontologies, can play in Explainable AI and in the development of human-centric explainable systems and intelligible explanations. We consider three main perspectives in which ontologies can contribute significantly, namely reference modelling, common-sense reasoning, and knowledge refinement and complexity management. We overview some of the existing approaches in the literature, and we position them according to these three proposed perspectives. The paper concludes by discussing what challenges still need to be addressed to enable ontology-based approaches to explanation and to evaluate their human-understandability and effectiveness

Neural Networks forBuilding Semantic Models and Knowledge Graphs

1noL'abstract è presente nell'allegato / the abstract is in the attachmentopen677. INGEGNERIA INFORMATInoopenFutia, Giusepp