Albeit the ubiquitous use of Graph Neural Networks (GNNs) in machine learning (ML) prediction tasks involving graph-structured data, their interpretability remains challenging. In explainable artificial intelligence (XAI), the Shapley Value (SV) is the predominant method to quantify contributions of individual features to a ML model's output. Addressing the limitations of SVs in complex prediction models, Shapley Interactions (SIs) extend the SV to groups of features. In this work, we explain single graph predictions of GNNs with SIs that quantify node contributions and interactions among multiple nodes. By exploiting the GNN architecture, we show that the structure of interactions in node embeddings are preserved for graph prediction. As a result, the exponential complexity of SIs depends only on the receptive fields, i.e. the message-passing ranges determined by the connectivity of the graph and the number of convolutional layers. Based on our theoretical results, we introduce GraphSHAP-IQ, an efficient approach to compute any-order SIs exactly. GraphSHAP-IQ is applicable to popular message passing techniques in conjunction with a linear global pooling and output layer. We showcase that GraphSHAP-IQ substantially reduces the exponential complexity of computing exact SIs on multiple benchmark datasets. Beyond exact computation, we evaluate GraphSHAP-IQ's approximation of SIs on popular GNN architectures and compare with existing baselines. Lastly, we visualize SIs of real-world water distribution networks and molecule structures using a SI-Graph.

Water distribution systems (WDS) are an integral part of critical infrastructure which is pivotal to urban development. As 70% of the world's population will likely live in urban environments in 2050, efficient simulation and planning tools for WDS play a crucial role in reaching UN's sustainable developmental goal (SDG) 6 - "Clean water and sanitation for all". In this realm, we propose a novel and efficient machine learning emulator, more precisely, a physics-informed deep learning (DL) model, for hydraulic state estimation in WDS. Using a recursive approach, our model only needs a few graph convolutional neural network (GCN) layers and employs an innovative algorithm based on message passing. Unlike conventional machine learning tasks, the model uses hydraulic principles to infer two additional hydraulic state features in the process of reconstructing the available ground truth feature in an unsupervised manner. To the best of our knowledge, this is the first DL approach to emulate the popular hydraulic simulator EPANET, utilizing no additional information. Like most DL models and unlike the hydraulic simulator, our model demonstrates vastly faster emulation times that do not increase drastically with the size of the WDS. Moreover, we achieve high accuracy on the ground truth and very similar results compared to the hydraulic simulator as demonstrated through experiments on five real-world WDS datasets.

Attention based Large Language Models (LLMs) are the state-of-the-art in natural language processing (NLP). The two most common architectures are encoders such as BERT, and decoders like the GPT models. Despite the success of encoder models, on which we focus in this work, they also bear several risks, including issues with bias or their susceptibility for adversarial attacks, signifying the necessity for explainable AI to detect such issues. While there does exist various local explainability methods focusing on the prediction of single inputs, global methods based on dimensionality reduction for classification inspection, which have emerged in other domains and that go further than just using t-SNE in the embedding space, are not widely spread in NLP. To reduce this gap, we investigate the application of DeepView, a method for visualizing a part of the decision function together with a data set in two dimensions, to the NLP domain. While in previous work, DeepView has been used to inspect deep image classification models, we demonstrate how to apply it to BERT-based NLP classifiers and investigate its usability in this domain, including settings with adversarially perturbed input samples and pre-trained, fine-tuned, and multi-task models.

Many Machine Learning models are vulnerable to adversarial attacks: There exist methodologies that add a small (imperceptible) perturbation to an input such that the model comes up with a wrong prediction. Better understanding of such attacks is crucial in particular for models used in security-critical domains, such as monitoring of water distribution networks, in order to devise counter-measures enhancing model robustness and trustworthiness. We propose a taxonomy for adversarial attacks against machine learning based leakage detectors in water distribution networks. Following up on this, we focus on a particular type of attack: an adversary searching the least sensitive point, that is, the location in the water network where the largest possible undetected leak could occur. Based on a mathematical formalization of the least sensitive point problem, we use three different algorithmic approaches to find a solution. Results are evaluated on two benchmark water distribution networks.

We investigate the task of missing value estimation in graphs as given by water distribution systems (WDS) based on sparse signals as a representative machine learning challenge in the domain of critical infrastructure. The underlying graphs have a comparably low node degree and high diameter, while information in the graph is globally relevant, hence graph neural networks face the challenge of long-term dependencies. We propose a specific architecture based on message passing which displays excellent results for a number of benchmark tasks in the WDS domain. Further, we investigate a multi-hop variation, which requires considerably less resources and opens an avenue towards big WDS graphs.

Accurate traffic prediction is a key ingredient to enable traffic management like rerouting cars to reduce road congestion or regulating traffic via dynamic speed limits to maintain a steady flow. A way to represent traffic data is in the form of temporally changing heatmaps visualizing attributes of traffic, such as speed and volume. In recent works, U-Net models have shown SOTA performance on traffic forecasting from heatmaps. We propose to combine the U-Net architecture with graph layers which improves spatial generalization to unseen road networks compared to a Vanilla U-Net. In particular, we specialize existing graph operations to be sensitive to geographical topology and generalize pooling and upsampling operations to be applicable to graphs.