With the broader and highly successful usage of machine learning (ML) in industry and the sciences, there has been a growing demand for explainable artificial intelligence (XAI). Interpretability and explanation methods for gaining a better understanding of the problem-solving abilities and strategies of nonlinear ML, in particular, deep neural networks, are, therefore, receiving increased attention. In this work, we aim to: 1) provide a timely overview of this active emerging field, with a focus on “post hoc” explanations, and explain its theoretical foundations; 2) put interpretability algorithms to a test both from a theory and comparative evaluation perspective using extensive simulations; 3) outline best practice aspects, i.e., how to best include interpretation methods into the standard usage of ML; and 4) demonstrate successful usage of XAI in a representative selection of application scenarios. Finally, we discuss challenges and possible future directions of this exciting foundational field of ML.

Deep learning approaches to anomaly detection (AD) have recently improved the state of the art in detection performance on complex data sets, such as large collections of images or text. These results have sparked a renewed interest in the AD problem and led to the introduction of a great variety of new methods. With the emergence of numerous such methods, including approaches based on generative models, one-class classification, and reconstruction, there is a growing need to bring methods of this field into a systematic and unified perspective. In this review, we aim to identify the common underlying principles and the assumptions that are often made implicitly by various methods. In particular, we draw connections between classic “shallow” and novel deep approaches and show how this relation might cross-fertilize or extend both directions. We further provide an empirical assessment of major existing methods that are enriched by the use of recent explainability techniques and present specific worked-through examples together with practical advice. Finally, we outline critical open challenges and identify specific paths for future research in AD.

Graph Neural Networks (GNNs) are a popular approach for predicting graph structured data. As GNNs tightly entangle the input graph into the neural network structure, common explainable AI approaches are not applicable. To a large extent, GNNs have remained black-boxes for the user so far. In this paper, we show that GNNs can in fact be naturally explained using higher-order expansions, i.e., by identifying groups of edges that jointly contribute to the prediction. Practically, we find that such explanations can be extracted using a nested attribution scheme, where existing techniques such as layer-wise relevance propagation (LRP) can be applied at each step. The output is a collection of walks into the input graph that are relevant for the prediction. Our novel explanation method, which we denote by GNN-LRP, is applicable to a broad range of graph neural networks and lets us extract practically relevant insights on sentiment analysis of text data, structure-property relationships in quantum chemistry, and image classification.

A recent trend in machine learning has been to enrich learned models with the ability to explain their own predictions. The emerging field of explainable AI (XAI) has so far mainly focused on supervised learning, in particular, deep neural network classifiers. In many practical problems, however, the label information is not given and the goal is instead to discover the underlying structure of the data, for example, its clusters. While powerful methods exist for extracting the cluster structure in data, they typically do not answer the question why a certain data point has been assigned to a given cluster. We propose a new framework that can, for the first time, explain cluster assignments in terms of input features in an efficient and reliable manner. It is based on the novel insight that clustering models can be rewritten as neural networks—or “neuralized.” Cluster predictions of the obtained networks can then be quickly and accurately attributed to the input features. Several showcases demonstrate the ability of our method to assess the quality of learned clusters and to extract novel insights from the analyzed data and representations.

Many learning algorithms such as kernel machines, nearest neighbors, clustering, or anomaly detection, are based on distances or similarities. Before similarities are used for training an actual machine learning model, we would like to verify that they are bound to meaningful patterns in the data. In this paper, we propose to make similarities interpretable by augmenting them with an explanation . We develop BiLRP, a scalable and theoretically founded method to systematically decompose the output of an already trained deep similarity model on pairs of input features. Our method can be expressed as a composition of LRP explanations, which were shown in previous works to scale to highly nonlinear models. Through an extensive set of experiments, we demonstrate that BiLRP robustly explains complex similarity models, e.g., built on VGG-16 deep neural network features. Additionally, we apply our method to an open problem in digital humanities: detailed assessment of similarity between historical documents, such as astronomical tables. Here again, BiLRP provides insight and brings verifiability into a highly engineered and problem-specific similarity model.