Explainable Artificial Intelligence (XAI) models have recently attracted a great deal of interest from a variety of application sectors. Despite significant developments in this area, there are still no standardized methods or approaches for understanding AI model outputs. A systematic and cohesive framework is also increasingly necessary to incorporate new techniques like discriminative and generative models to close the gap. This paper contributes to the discourse on XAI by presenting an empirical evaluation based on a novel framework: Sampling - Variational Auto Encoder (VAE) - Ensemble Anomaly Detection (SVEAD). It is a hybrid architecture where VAE combined with ensemble stacking and SHapley Additive exPlanations are used for imbalanced classification. The finding reveals that combining ensemble stacking, VAE, and SHAP can. not only lead to better model performance but also provide an easily explainable framework. This work has used SHAP combined with Permutation Importance and Individual Conditional Expectations to create a powerful interpretability of the model. The finding has an important implication in the real world, where the need for XAI is paramount to boost confidence in AI applications.
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.
Monitoring surface cracks in infrastructure is crucial for structural health monitoring. Automatic visual inspection offers an effective solution, especially in hard-to-reach areas. Machine learning approaches have proven their effectiveness but typically require large annotated datasets for supervised training. Once a crack is detected, monitoring its severity often demands precise segmentation of the damage. However, pixel-level annotation of images for segmentation is labor-intensive. To mitigate this cost, one can leverage explainable artificial intelligence (XAI) to derive segmentations from the explanations of a classifier, requiring only weak image-level supervision. This paper proposes applying this methodology to segment and monitor surface cracks. We evaluate the performance of various XAI methods and examine how this approach facilitates severity quantification and growth monitoring. Results reveal that while the resulting segmentation masks may exhibit lower quality than those produced by supervised methods, they remain meaningful and enable severity monitoring, thus reducing substantial labeling costs.
This study reveals a possible correlation between splashing morphology and the normalized impact force exerted by an impacting drop on a solid surface. This finding is obtained from a newly proposed feature extraction method and a subsequent interpretation of the classification of splashing and non-splashing drops performed by an explainable artificial intelligence (XAI) video classifier. Notably, the values of the weight matrix elements of the XAI that correspond to the extracted features are found to change with the temporal evolution of the drop morphology. We compute the rate of change of the contributions of each frame with respect to the classification value of a video as an important index to quantify the contributions of the extracted splashing and non-splashing features at different impact times to the classification of the XAI model. Remarkably, the rate computed for the extracted splashing features is found to closely match the profile of the normalized impact force, where the splashing features are most pronounced immediately after the normalized impact force reaches its peak value. This study has provided an example that clarifies the relationship between the complex morphological evolution of a splashing drop and physical parameters by interpreting the classification of an XAI video classifier.
In explainable artificial intelligence (XAI) research, the predominant focus has been on interpreting models for experts and practitioners. Model agnostic and local explanation approaches are deemed interpretable and sufficient in many applications. However, in domains like healthcare, where end users are patients without AI or domain expertise, there is an urgent need for model explanations that are more comprehensible and instil trust in the model's operations. We hypothesise that generating model explanations that are narrative, patient-specific and global(holistic of the model) would enable better understandability and enable decision-making. We test this using a decision tree model to generate both local and global explanations for patients identified as having a high risk of coronary heart disease. These explanations are presented to non-expert users. We find a strong individual preference for a specific type of explanation. The majority of participants prefer global explanations, while a smaller group prefers local explanations. A task based evaluation of mental models of these participants provide valuable feedback to enhance narrative global explanations. This, in turn, guides the design of health informatics systems that are both trustworthy and actionable.
Causality and eXplainable Artificial Intelligence (XAI) have developed as separate fields in computer science, even though the underlying concepts of causation and explanation share common ancient roots. This is further enforced by the lack of review works jointly covering these two fields. In this paper, we investigate the literature to try to understand how and to what extent causality and XAI are intertwined. More precisely, we seek to uncover what kinds of relationships exist between the two concepts and how one can benefit from them, for instance, in building trust in AI systems. As a result, three main perspectives are identified. In the first one, the lack of causality is seen as one of the major limitations of current AI and XAI approaches, and the "optimal" form of explanations is investigated. The second is a pragmatic perspective and considers XAI as a tool to foster scientific exploration for causal inquiry, via the identification of pursue-worthy experimental manipulations. Finally, the third perspective supports the idea that causality is propaedeutic to XAI in three possible manners: exploiting concepts borrowed from causality to support or improve XAI, utilizing counterfactuals for explainability, and considering accessing a causal model as explaining itself. To complement our analysis, we also provide relevant software solutions used to automate causal tasks. We believe our work provides a unified view of the two fields of causality and XAI by highlighting potential domain bridges and uncovering possible limitations.
The position paper highlights the range of concerns that are engulfed in the injunction of explainable artificial intelligence in art (XAIxArt). Through a series of quick sub-questions, it points towards the ambiguities concerning 'explanation' and the postpositivist tradition of 'relevant explanation'. Rejecting both 'explanation' and 'relevant explanation', the paper takes a stance that XAIxArt is a symptom of insecurity of the anthropocentric notion of art and a nostalgic desire to return to outmoded notions of authorship and human agency. To justify this stance, the paper makes a distinction between an ornamentation model of explanation to a model of explanation as sense-making.
The rapidly evolving field of Explainable Artificial Intelligence (XAI) has generated significant interest in developing methods to make AI systems more transparent and understandable. However, the problem of explainability cannot be exhaustively solved in the abstract, as there is no single approach that can be universally applied to generate adequate explanations for any given AI system, and this is especially true in the arts. In this position paper, we propose an Explanatory Pragmatism (EP) framework for XAI in music performance, emphasising the importance of context and audience in the development of explainability requirements. By tailoring explanations to specific audiences and continuously refining them based on feedback, EP offers a promising direction for enhancing the transparency and interpretability of AI systems in broad artistic applications and more specifically to music performance.
Recent legislation proposals have significantly increased the demand for eXplainable Artificial Intelligence (XAI) in many businesses, especially in so-called `high-risk' domains, such as recruitment. Within recruitment, AI has become commonplace, mainly in the form of job recommender systems (JRSs), which try to match candidates to vacancies, and vice versa. However, common XAI techniques often fall short in this domain due to the different levels and types of expertise of the individuals involved, making explanations difficult to generalize. To determine the explanation preferences of the different stakeholder types - candidates, recruiters, and companies - we created and validated a semi-structured interview guide. Using grounded theory, we structurally analyzed the results of these interviews and found that different stakeholder types indeed have strongly differing explanation preferences. Candidates indicated a preference for brief, textual explanations that allow them to quickly judge potential matches. On the other hand, hiring managers preferred visual graph-based explanations that provide a more technical and comprehensive overview at a glance. Recruiters found more exhaustive textual explanations preferable, as those provided them with more talking points to convince both parties of the match. Based on these findings, we describe guidelines on how to design an explanation interface that fulfills the requirements of all three stakeholder types. Furthermore, we provide the validated interview guide, which can assist future research in determining the explanation preferences of different stakeholder types.
Motivation: We explored how explainable artificial intelligence (XAI) can help to shed light into the inner workings of neural networks for protein function prediction, by extending the widely used XAI method of integrated gradients such that latent representations inside of transformer models, which were finetuned to Gene Ontology term and Enzyme Commission number prediction, can be inspected too. Results: The approach enabled us to identify amino acids in the sequences that the transformers pay particular attention to, and to show that these relevant sequence parts reflect expectations from biology and chemistry, both in the embedding layer and inside of the model, where we identified transformer heads with a statistically significant correspondence of attribution maps with ground truth sequence annotations (e.g. transmembrane regions, active sites) across many proteins. Availability and Implementation: Source code can be accessed at https://github.com/markuswenzel/xai-proteins .
The significant features identified in a representative subset of the dataset during the learning process of an artificial intelligence model are referred to as a 'global' explanation. 3D global explanations are crucial in neuroimaging, where a complex representational space demands more than basic 2D interpretations. However, current studies in the literature often lack the accuracy, comprehensibility, and 3D global explanations needed in neuroimaging and beyond. To address this gap, we developed an explainable artificial intelligence (XAI) 3D-Framework capable of providing accurate, low-complexity global explanations. We evaluated the framework using various 3D deep learning models trained on a well-annotated cohort of 596 structural MRIs. The binary classification task focused on detecting the presence or absence of the paracingulate sulcus, a highly variable brain structure associated with psychosis. Our framework integrates statistical features (Shape) and XAI methods (GradCam and SHAP) with dimensionality reduction, ensuring that explanations reflect both model learning and cohort-specific variability. By combining Shape, GradCam, and SHAP, our framework reduces inter-method variability, enhancing the faithfulness and reliability of global explanations. These robust explanations facilitated the identification of critical sub-regions, including the posterior temporal and internal parietal regions, as well as the cingulate region and thalamus, suggesting potential genetic or developmental influences. Our XAI 3D-Framework leverages global explanations to uncover the broader developmental context of specific cortical features. This approach advances the fields of deep learning and neuroscience by offering insights into normative brain development and atypical trajectories linked to mental illness, paving the way for more reliable and interpretable AI applications in neuroimaging.
Explainable Artificial Intelligence (XAI) has become increasingly significant for improving the interpretability and trustworthiness of machine learning models. While saliency maps have stolen the show for the last few years in the XAI field, their ability to reflect models' internal processes has been questioned. Although less in the spotlight, example-based XAI methods have continued to improve. It encompasses methods that use examples as explanations for a machine learning model's predictions. This aligns with the psychological mechanisms of human reasoning and makes example-based explanations natural and intuitive for users to understand. Indeed, humans learn and reason by forming mental representations of concepts based on examples. This paper provides an overview of the state-of-the-art in natural example-based XAI, describing the pros and cons of each approach. A "natural" example simply means that it is directly drawn from the training data without involving any generative process. The exclusion of methods that require generating examples is justified by the need for plausibility which is in some regards required to gain a user's trust. Consequently, this paper will explore the following family of methods: similar examples, counterfactual and semi-factual, influential instances, prototypes, and concepts. In particular, it will compare their semantic definition, their cognitive impact, and added values. We hope it will encourage and facilitate future work on natural example-based XAI.
The rapidly advancing domain of Explainable Artificial Intelligence (XAI) has sparked significant interests in developing techniques to make AI systems more transparent and understandable. Nevertheless, in real-world contexts, the methods of explainability and their evaluation strategies present numerous limitations.Moreover, the scope of responsible AI extends beyond just explainability. In this paper, we explore these limitations and discuss their implications in a boarder context of responsible AI when considering other important aspects, including privacy, fairness and contestability.
Currently in the federated setting, no learning schemes leverage the emerging research of explainable artificial intelligence (XAI) in particular the novel learning metrics that help determine how well a model is learning. One of these novel learning metrics is termed `Effective Rank' (ER) which measures the Shannon Entropy of the singular values of a matrix, thus enabling a metric determining how well a layer is mapping. By joining federated learning and the learning metric, effective rank, this work will \textbf{(1)} give the first federated learning metric aggregation method \textbf{(2)} show that effective rank is well-suited to federated problems by out-performing baseline Federated Averaging \cite{konevcny2016federated} and \textbf{(3)} develop a novel weight-aggregation scheme relying on effective rank.
Recent advancements in artificial intelligence (AI) have facilitated its widespread adoption in primary medical services, addressing the demand-supply imbalance in healthcare. Vision Transformers (ViT) have emerged as state-of-the-art computer vision models, benefiting from self-attention modules. However, compared to traditional machine-learning approaches, deep-learning models are complex and are often treated as a "black box" that can cause uncertainty regarding how they operate. Explainable Artificial Intelligence (XAI) refers to methods that explain and interpret machine learning models' inner workings and how they come to decisions, which is especially important in the medical domain to guide the healthcare decision-making process. This review summarises recent ViT advancements and interpretative approaches to understanding the decision-making process of ViT, enabling transparency in medical diagnosis applications.
A machine learning approach is presented to accelerate the computation of block polymer morphology evolution for large domains over long timescales. The strategy exploits the separation of characteristic times between coarse-grained particle evolution on the monomer scale and slow morphological evolution over mesoscopic scales. In contrast to empirical continuum models, the proposed approach learns stochastically driven defect annihilation processes directly from particle-based simulations. A UNet architecture that respects different boundary conditions is adopted, thereby allowing periodic and fixed substrate boundary conditions of arbitrary shape. Physical concepts are also introduced via the loss function and symmetries are incorporated via data augmentation. The model is validated using three different use cases. Explainable artificial intelligence methods are applied to visualize the morphology evolution over time. This approach enables the generation of large system sizes and long trajectories to investigate defect densities and their evolution under different types of confinement. As an application, we demonstrate the importance of accessing late-stage morphologies for understanding particle diffusion inside a single block. This work has implications for directed self-assembly and materials design in micro-electronics, battery materials, and membranes.
Artificial Intelligence (AI) is often an integral part of modern decision support systems. The best-performing predictive models used in AI-based decision support systems lack transparency. Explainable Artificial Intelligence (XAI) aims to create AI systems that can explain their rationale to human users. Local explanations in XAI can provide information about the causes of individual predictions in terms of feature importance. However, a critical drawback of existing local explanation methods is their inability to quantify the uncertainty associated with a feature's importance. This paper introduces an extension of a feature importance explanation method, Calibrated Explanations, previously only supporting classification, with support for standard regression and probabilistic regression, i.e., the probability that the target is above an arbitrary threshold. The extension for regression keeps all the benefits of Calibrated Explanations, such as calibration of the prediction from the underlying model with confidence intervals, uncertainty quantification of feature importance, and allows both factual and counterfactual explanations. Calibrated Explanations for standard regression provides fast, reliable, stable, and robust explanations. Calibrated Explanations for probabilistic regression provides an entirely new way of creating probabilistic explanations from any ordinary regression model, allowing dynamic selection of thresholds. The method is model agnostic with easily understood conditional rules. An implementation in Python is freely available on GitHub and for installation using both pip and conda, making the results in this paper easily replicable.
The expected goal models have gained popularity, but their interpretability is often limited, especially when trained using black-box methods. Explainable artificial intelligence tools have emerged to enhance model transparency and extract descriptive knowledge for a single observation or for all observations. However, explaining black-box models for a specific group of observations may be more useful in some domains. This paper introduces the glocal explanations (between local and global levels) of the expected goal models to enable performance analysis at the team and player levels by proposing the use of aggregated versions of the SHAP values and partial dependence profiles. This allows knowledge to be extracted from the expected goal model for a player or team rather than just a single shot. In addition, we conducted real-data applications to illustrate the usefulness of aggregated SHAP and aggregated profiles. The paper concludes with remarks on the potential of these explanations for performance analysis in soccer analytics.
Due to their flexibility and superior performance, machine learning models frequently complement and outperform traditional statistical survival models. However, their widespread adoption is hindered by a lack of user-friendly tools to explain their internal operations and prediction rationales. To tackle this issue, we introduce the survex R package, which provides a cohesive framework for explaining any survival model by applying explainable artificial intelligence techniques. The capabilities of the proposed software encompass understanding and diagnosing survival models, which can lead to their improvement. By revealing insights into the decision-making process, such as variable effects and importances, survex enables the assessment of model reliability and the detection of biases. Thus, transparency and responsibility may be promoted in sensitive areas, such as biomedical research and healthcare applications.
The paper presents an enhancement of xASP, a system that generates explanation graphs for Answer Set Programming (ASP). Different from xASP, the new system, xASP2, supports different clingo constructs like the choice rules, the constraints, and the aggregates such as #sum, #min. This work formalizes and presents an explainable artificial intelligence system for a broad fragment of ASP, capable of shrinking as much as possible the set of assumptions and presenting explanations in terms of directed acyclic graphs.