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Transformers have attained outstanding performance across various modalities, owing to their simple but powerful scaled-dot-product (SDP) attention mechanisms. Researchers have attempted to migrate Transformers to graph learning, but most…
We consider the problem of learning a graph from a finite set of noisy graph signal observations, the goal of which is to find a smooth representation of the graph signal. Such a problem is motivated by the desire to infer relational…
Intrinsic interpretability of graph neural networks (GNNs) is to find a small subset of the input graph's features -- rationale -- which guides the model prediction. Unfortunately, the leading rationalization models often rely on data…
Multi-graph learning is crucial for extracting meaningful signals from collections of heterogeneous graphs. However, effectively integrating information across graphs with differing topologies, scales, and semantics, often in the absence of…
The need for large amounts of training data in modern machine learning is one of the biggest challenges of the field. Compared to the brain, current artificial algorithms are much less capable of learning invariance transformations and…
Deep learning based methods hold state-of-the-art results in image denoising, but remain difficult to interpret due to their construction from poorly understood building blocks such as batch-normalization, residual learning, and feature…
One significant challenge of exploiting Graph neural networks (GNNs) in real-life scenarios is that they are always treated as black boxes, therefore leading to the requirement of interpretability. To address this, model-level…
Unsupervised learning allows us to leverage unlabelled data, which has become abundantly available, and to create embeddings that are usable on a variety of downstream tasks. However, the typical lack of interpretability of unsupervised…
Recently a variety of methods have been developed to encode graphs into low-dimensional vectors that can be easily exploited by machine learning algorithms. The majority of these methods start by embedding the graph nodes into a…
We propose the Tikhonov layer, a graph neural network layer that is interpretable by design: once trained, its learned parameters directly reveal which node features and which aspects of the graph topology were leveraged for prediction. In…
We introduce Attention Graphs, a new tool for mechanistic interpretability of Graph Neural Networks (GNNs) and Graph Transformers based on the mathematical equivalence between message passing in GNNs and the self-attention mechanism in…
The goal of this work is to address two limitations in autoencoder-based models: latent space interpretability and compatibility with unstructured meshes. This is accomplished here with the development of a novel graph neural network (GNN)…
Recent work in graph neural networks (GNNs) has led to improvements in molecular activity and property prediction tasks. Unfortunately, GNNs often fail to capture the relative importance of interactions between molecular substructures, in…
Spectral-based graph neural networks (SGNNs) have been attracting increasing attention in graph representation learning. However, existing SGNNs are limited in implementing graph filters with rigid transforms (e.g., graph Fourier or…
Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for…
Learning and analysis of network robustness, including controllability robustness and connectivity robustness, is critical for various networked systems against attacks. Traditionally, network robustness is determined by attack simulations,…
Mini-batch training of Graph Neural Networks (GNNs) is fundamentally different from training on i.i.d. data: sampling a subgraph alters the topology and introduces boundary effects, leading prior work to develop structure-aware samplers…
Graph Neural Networks (GNNs) excel in handling graph-structured data but often underperform in link prediction tasks compared to classical methods, mainly due to the limitations of the commonly used message-passing principle. Notably, their…
We present a novel methodology to jointly perform multi-task learning and infer intrinsic relationship among tasks by an interpretable and sparse graph. Unlike existing multi-task learning methodologies, the graph structure is not assumed…
The graph neural network (GNN) has demonstrated its superior performance in various applications. The working mechanism behind it, however, remains mysterious. GNN models are designed to learn effective representations for graph-structured…