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Graph Neural Networks (GNNs) have advanced the field of machine learning by utilizing graph-structured data, which is ubiquitous in the real world. GNNs have applications in various fields, ranging from social network analysis to drug discovery. GNN training is strenuous, requiring significant computational resources and human expertise. It makes a trained GNN an indispensable Intellectual Property (IP) for its owner. Recent studies have shown GNNs to be vulnerable to model-stealing attacks, which raises concerns over IP rights protection. Watermarking has been shown to be effective at protecting the IP of a GNN model. Existing efforts to develop a watermarking scheme for GNNs have only focused on the node classification and the graph classification tasks. To the best of our knowledge, we introduce the first-ever watermarking scheme for GNNs tailored to the Link Prediction (LP) task. We call our proposed watermarking scheme GENIE (watermarking Graph nEural Networks for lInk prEdiction). We design GENIE using a novel backdoor attack to create a trigger set for two key methods of LP: (1) node representation-based and (2) subgraph-based. In GENIE, the watermark is embedded into the GNN model by training it on both the trigger set and a modified training set, resulting in a watermarked GNN model. To assess a suspect model, we verify the watermark against the trigger set. We extensively evaluate GENIE across 3 model architectures (i.e., SEAL, GCN, and GraphSAGE) and 7 real-world datasets. Furthermore, we validate the robustness of GENIE against 11 state-of-the-art watermark removal techniques and 3 model extraction attacks. We also demonstrate that GENIE is robust against ownership piracy attack. Our ownership demonstration scheme statistically guarantees both False Positive Rate (FPR) and False Negative Rate (FNR) to be less than $10^{-6}$.

On-device continual learning (CL) requires the co-optimization of model accuracy and resource efficiency to be practical. This is extremely challenging because it must preserve accuracy while learning new tasks with continuously drifting data and maintain both high energy and memory efficiency to be deployable on real-world devices. Typically, a CL method leverages one of two types of backbone networks: CNN or ViT. It is commonly believed that CNN-based CL excels in resource efficiency, whereas ViT-based CL is superior in model performance, making each option attractive only for a single aspect. In this paper, we revisit this comparison while embracing powerful pre-trained ViT models of various sizes, including ViT-Ti (5.8M parameters). Our detailed analysis reveals that many practical options exist today for making ViT-based methods more suitable for on-device CL, even when accuracy, energy, and memory are all considered. To further expand this impact, we introduce REP, which improves resource efficiency specifically targeting prompt-based rehearsal-free methods. Our key focus is on avoiding catastrophic trade-offs with accuracy while trimming computational and memory costs throughout the training process. We achieve this by exploiting swift prompt selection that enhances input data using a carefully provisioned model, and by developing two novel algorithms-adaptive token merging (AToM) and adaptive layer dropping (ALD)-that optimize the prompt updating stage. In particular, AToM and ALD perform selective skipping across the data and model-layer dimensions without compromising task-specific features in vision transformer models. Extensive experiments on three image classification datasets validate REP's superior resource efficiency over current state-of-the-art methods.

Graph Neural Networks (GNNs) have proven highly effective in various machine learning (ML) tasks involving graphs, such as node/graph classification and link prediction. However, explaining the decisions made by GNNs poses challenges because of the aggregated relational information based on graph structure, leading to complex data transformations. Existing methods for explaining GNNs often face limitations in systematically exploring diverse substructures and evaluating results in the absence of ground truths. To address this gap, we introduce GNNAnatomy, a model- and dataset-agnostic visual analytics system designed to facilitate the generation and evaluation of multi-level explanations for GNNs. In GNNAnatomy, we employ graphlets to elucidate GNN behavior in graph-level classification tasks. By analyzing the associations between GNN classifications and graphlet frequencies, we formulate hypothesized factual and counterfactual explanations. To validate a hypothesized graphlet explanation, we introduce two metrics: (1) the correlation between its frequency and the classification confidence, and (2) the change in classification confidence after removing this substructure from the original graph. To demonstrate the effectiveness of GNNAnatomy, we conduct case studies on both real-world and synthetic graph datasets from various domains. Additionally, we qualitatively compare GNNAnatomy with a state-of-the-art GNN explainer, demonstrating the utility and versatility of our design.

Multiple instance learning (MIL) is an effective and widely used approach for weakly supervised machine learning. In histopathology, MIL models have achieved remarkable success in tasks like tumor detection, biomarker prediction, and outcome prognostication. However, MIL explanation methods are still lagging behind, as they are limited to small bag sizes or disregard instance interactions. We revisit MIL through the lens of explainable AI (XAI) and introduce xMIL, a refined framework with more general assumptions. We demonstrate how to obtain improved MIL explanations using layer-wise relevance propagation (LRP) and conduct extensive evaluation experiments on three toy settings and four real-world histopathology datasets. Our approach consistently outperforms previous explanation attempts with particularly improved faithfulness scores on challenging biomarker prediction tasks. Finally, we showcase how xMIL explanations enable pathologists to extract insights from MIL models, representing a significant advance for knowledge discovery and model debugging in digital histopathology.

Deep learning has shown great potential for modeling the physical dynamics of complex particle systems such as fluids (in Lagrangian descriptions). Existing approaches, however, require the supervision of consecutive particle properties, including positions and velocities. In this paper, we consider a partially observable scenario known as fluid dynamics grounding, that is, inferring the state transitions and interactions within the fluid particle systems from sequential visual observations of the fluid surface. We propose a differentiable two-stage network named NeuroFluid. Our approach consists of (i) a particle-driven neural renderer, which involves fluid physical properties into the volume rendering function, and (ii) a particle transition model optimized to reduce the differences between the rendered and the observed images. NeuroFluid provides the first solution to unsupervised learning of particle-based fluid dynamics by training these two models jointly. It is shown to reasonably estimate the underlying physics of fluids with different initial shapes, viscosity, and densities. It is a potential alternative approach to understanding complex fluid mechanics, such as turbulence, that are difficult to model using traditional methods of mathematical physics.

Deep learning has become the dominant approach in coping with various tasks in Natural LanguageProcessing (NLP). Although text inputs are typically represented as a sequence of tokens, there isa rich variety of NLP problems that can be best expressed with a graph structure. As a result, thereis a surge of interests in developing new deep learning techniques on graphs for a large numberof NLP tasks. In this survey, we present a comprehensive overview onGraph Neural Networks(GNNs) for Natural Language Processing. We propose a new taxonomy of GNNs for NLP, whichsystematically organizes existing research of GNNs for NLP along three axes: graph construction,graph representation learning, and graph based encoder-decoder models. We further introducea large number of NLP applications that are exploiting the power of GNNs and summarize thecorresponding benchmark datasets, evaluation metrics, and open-source codes. Finally, we discussvarious outstanding challenges for making the full use of GNNs for NLP as well as future researchdirections. To the best of our knowledge, this is the first comprehensive overview of Graph NeuralNetworks for Natural Language Processing.

There recently has been a surge of interest in developing a new class of deep learning (DL) architectures that integrate an explicit time dimension as a fundamental building block of learning and representation mechanisms. In turn, many recent results show that topological descriptors of the observed data, encoding information on the shape of the dataset in a topological space at different scales, that is, persistent homology of the data, may contain important complementary information, improving both performance and robustness of DL. As convergence of these two emerging ideas, we propose to enhance DL architectures with the most salient time-conditioned topological information of the data and introduce the concept of zigzag persistence into time-aware graph convolutional networks (GCNs). Zigzag persistence provides a systematic and mathematically rigorous framework to track the most important topological features of the observed data that tend to manifest themselves over time. To integrate the extracted time-conditioned topological descriptors into DL, we develop a new topological summary, zigzag persistence image, and derive its theoretical stability guarantees. We validate the new GCNs with a time-aware zigzag topological layer (Z-GCNETs), in application to traffic forecasting and Ethereum blockchain price prediction. Our results indicate that Z-GCNET outperforms 13 state-of-the-art methods on 4 time series datasets.

Graph representation learning resurges as a trending research subject owing to the widespread use of deep learning for Euclidean data, which inspire various creative designs of neural networks in the non-Euclidean domain, particularly graphs. With the success of these graph neural networks (GNN) in the static setting, we approach further practical scenarios where the graph dynamically evolves. Existing approaches typically resort to node embeddings and use a recurrent neural network (RNN, broadly speaking) to regulate the embeddings and learn the temporal dynamics. These methods require the knowledge of a node in the full time span (including both training and testing) and are less applicable to the frequent change of the node set. In some extreme scenarios, the node sets at different time steps may completely differ. To resolve this challenge, we propose EvolveGCN, which adapts the graph convolutional network (GCN) model along the temporal dimension without resorting to node embeddings. The proposed approach captures the dynamism of the graph sequence through using an RNN to evolve the GCN parameters. Two architectures are considered for the parameter evolution. We evaluate the proposed approach on tasks including link prediction, edge classification, and node classification. The experimental results indicate a generally higher performance of EvolveGCN compared with related approaches. The code is available at \url{//github.com/IBM/EvolveGCN}.

This paper surveys the machine learning literature and presents machine learning as optimization models. Such models can benefit from the advancement of numerical optimization techniques which have already played a distinctive role in several machine learning settings. Particularly, mathematical optimization models are presented for commonly used machine learning approaches for regression, classification, clustering, and deep neural networks as well new emerging applications in machine teaching and empirical model learning. The strengths and the shortcomings of these models are discussed and potential research directions are highlighted.

We study the problem of learning to reason in large scale knowledge graphs (KGs). More specifically, we describe a novel reinforcement learning framework for learning multi-hop relational paths: we use a policy-based agent with continuous states based on knowledge graph embeddings, which reasons in a KG vector space by sampling the most promising relation to extend its path. In contrast to prior work, our approach includes a reward function that takes the accuracy, diversity, and efficiency into consideration. Experimentally, we show that our proposed method outperforms a path-ranking based algorithm and knowledge graph embedding methods on Freebase and Never-Ending Language Learning datasets.