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The K-way vertex cut problem} consists in, given a graph G, finding a subset of vertices of a given size, whose removal partitions G into the maximum number of connected components. This problem has many applications in several areas. It has been proven to be NP-complete on general graphs, as well as on split and planar graphs. In this paper, we enrich its complexity study with two new results. First, we prove that it remains NP-complete even when restricted on the class of bipartite graphs. This is unlike what it is expected, given that the K-way vertex cut problem is a generalization of the Maximum Independent set problem which is polynomially solvable on bipartite graphs. We also provide its equivalence to the wellknown problem, namely the Critical Node Problem (CNP), On split graphs. Therefore, any solving algorithm for the CNP on split graphs is a solving algorithm for the K-way vertex cut problem and vice versa.

Graph neural networks, a popular class of models effective in a wide range of graph-based learning tasks, have been shown to be vulnerable to adversarial attacks. While the majority of the literature focuses on such vulnerability in node-level classification tasks, little effort has been dedicated to analysing adversarial attacks on graph-level classification, an important problem with numerous real-life applications such as biochemistry and social network analysis. The few existing methods often require unrealistic setups, such as access to internal information of the victim models, or an impractically-large number of queries. We present a novel Bayesian optimisation-based attack method for graph classification models. Our method is black-box, query-efficient and parsimonious with respect to the perturbation applied. We empirically validate the effectiveness and flexibility of the proposed method on a wide range of graph classification tasks involving varying graph properties, constraints and modes of attack. Finally, we analyse common interpretable patterns behind the adversarial samples produced, which may shed further light on the adversarial robustness of graph classification models.

Multi-hop logical reasoning is an established problem in the field of representation learning on knowledge graphs (KGs). It subsumes both one-hop link prediction as well as other more complex types of logical queries. Existing algorithms operate only on classical, triple-based graphs, whereas modern KGs often employ a hyper-relational modeling paradigm. In this paradigm, typed edges may have several key-value pairs known as qualifiers that provide fine-grained context for facts. In queries, this context modifies the meaning of relations, and usually reduces the answer set. Hyper-relational queries are often observed in real-world KG applications, and existing approaches for approximate query answering cannot make use of qualifier pairs. In this work, we bridge this gap and extend the multi-hop reasoning problem to hyper-relational KGs allowing to tackle this new type of complex queries. Building upon recent advancements in Graph Neural Networks and query embedding techniques, we study how to embed and answer hyper-relational conjunctive queries. Besides that, we propose a method to answer such queries and demonstrate in our experiments that qualifiers improve query answering on a diverse set of query patterns.

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine learning methods are ideal for the design of large amounts of potential new candidate molecules, which are naturally represented as graphs. Graph generation is being revolutionized by deep learning methods, and molecular generation is one of its most promising applications. In this paper, we introduce a sequential molecular graph generator based on a set of graph neural network modules, which we call MG^2N^2. At each step, a node or a group of nodes is added to the graph, along with its connections. The modular architecture simplifies the training procedure, also allowing an independent retraining of a single module. Sequentiality and modularity make the generation process interpretable. The use of graph neural networks maximizes the information in input at each generative step, which consists of the subgraph produced during the previous steps. Experiments of unconditional generation on the QM9 and Zinc datasets show that our model is capable of generalizing molecular patterns seen during the training phase, without overfitting. The results indicate that our method is competitive, and outperforms challenging baselines for unconditional generation.

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the actual task the GNN is solving. In absence of reliable domain expertise, one might resort to inferring the latent graph structure, which is often difficult due to the vast search space of possible graphs. Here we introduce Pointer Graph Networks (PGNs) which augment sets or graphs with additional inferred edges for improved model expressivity. PGNs allow each node to dynamically point to another node, followed by message passing over these pointers. The sparsity of this adaptable graph structure makes learning tractable while still being sufficiently expressive to simulate complex algorithms. Critically, the pointing mechanism is directly supervised to model long-term sequences of operations on classical data structures, incorporating useful structural inductive biases from theoretical computer science. Qualitatively, we demonstrate that PGNs can learn parallelisable variants of pointer-based data structures, namely disjoint set unions and link/cut trees. PGNs generalise out-of-distribution to 5x larger test inputs on dynamic graph connectivity tasks, outperforming unrestricted GNNs and Deep Sets.

Graph neural network (GNN) has shown superior performance in dealing with graphs, which has attracted considerable research attention recently. However, most of the existing GNN models are primarily designed for graphs in Euclidean spaces. Recent research has proven that the graph data exhibits non-Euclidean latent anatomy. Unfortunately, there was rarely study of GNN in non-Euclidean settings so far. To bridge this gap, in this paper, we study the GNN with attention mechanism in hyperbolic spaces at the first attempt. The research of hyperbolic GNN has some unique challenges: since the hyperbolic spaces are not vector spaces, the vector operations (e.g., vector addition, subtraction, and scalar multiplication) cannot be carried. To tackle this problem, we employ the gyrovector spaces, which provide an elegant algebraic formalism for hyperbolic geometry, to transform the features in a graph; and then we propose the hyperbolic proximity based attention mechanism to aggregate the features. Moreover, as mathematical operations in hyperbolic spaces could be more complicated than those in Euclidean spaces, we further devise a novel acceleration strategy using logarithmic and exponential mappings to improve the efficiency of our proposed model. The comprehensive experimental results on four real-world datasets demonstrate the performance of our proposed hyperbolic graph attention network model, by comparisons with other state-of-the-art baseline methods.

Graph convolution is the core of most Graph Neural Networks (GNNs) and usually approximated by message passing between direct (one-hop) neighbors. In this work, we remove the restriction of using only the direct neighbors by introducing a powerful, yet spatially localized graph convolution: Graph diffusion convolution (GDC). GDC leverages generalized graph diffusion, examples of which are the heat kernel and personalized PageRank. It alleviates the problem of noisy and often arbitrarily defined edges in real graphs. We show that GDC is closely related to spectral-based models and thus combines the strengths of both spatial (message passing) and spectral methods. We demonstrate that replacing message passing with graph diffusion convolution consistently leads to significant performance improvements across a wide range of models on both supervised and unsupervised tasks and a variety of datasets. Furthermore, GDC is not limited to GNNs but can trivially be combined with any graph-based model or algorithm (e.g. spectral clustering) without requiring any changes to the latter or affecting its computational complexity. Our implementation is available online.

Referring expression comprehension aims to locate the object instance described by a natural language referring expression in an image. This task is compositional and inherently requires visual reasoning on top of the relationships among the objects in the image. Meanwhile, the visual reasoning process is guided by the linguistic structure of the referring expression. However, existing approaches treat the objects in isolation or only explore the first-order relationships between objects without being aligned with the potential complexity of the expression. Thus it is hard for them to adapt to the grounding of complex referring expressions. In this paper, we explore the problem of referring expression comprehension from the perspective of language-driven visual reasoning, and propose a dynamic graph attention network to perform multi-step reasoning by modeling both the relationships among the objects in the image and the linguistic structure of the expression. In particular, we construct a graph for the image with the nodes and edges corresponding to the objects and their relationships respectively, propose a differential analyzer to predict a language-guided visual reasoning process, and perform stepwise reasoning on top of the graph to update the compound object representation at every node. Experimental results demonstrate that the proposed method can not only significantly surpass all existing state-of-the-art algorithms across three common benchmark datasets, but also generate interpretable visual evidences for stepwisely locating the objects referred to in complex language descriptions.

Paragraph-style image captions describe diverse aspects of an image as opposed to the more common single-sentence captions that only provide an abstract description of the image. These paragraph captions can hence contain substantial information of the image for tasks such as visual question answering. Moreover, this textual information is complementary with visual information present in the image because it can discuss both more abstract concepts and more explicit, intermediate symbolic information about objects, events, and scenes that can directly be matched with the textual question and copied into the textual answer (i.e., via easier modality match). Hence, we propose a combined Visual and Textual Question Answering (VTQA) model which takes as input a paragraph caption as well as the corresponding image, and answers the given question based on both inputs. In our model, the inputs are fused to extract related information by cross-attention (early fusion), then fused again in the form of consensus (late fusion), and finally expected answers are given an extra score to enhance the chance of selection (later fusion). Empirical results show that paragraph captions, even when automatically generated (via an RL-based encoder-decoder model), help correctly answer more visual questions. Overall, our joint model, when trained on the Visual Genome dataset, significantly improves the VQA performance over a strong baseline model.

Tensor factorization has become an increasingly popular approach to knowledge graph completion(KGC), which is the task of automatically predicting missing facts in a knowledge graph. However, even with a simple model like CANDECOMP/PARAFAC(CP) tensor decomposition, KGC on existing knowledge graphs is impractical in resource-limited environments, as a large amount of memory is required to store parameters represented as 32-bit or 64-bit floating point numbers. This limitation is expected to become more stringent as existing knowledge graphs, which are already huge, keep steadily growing in scale. To reduce the memory requirement, we present a method for binarizing the parameters of the CP tensor decomposition by introducing a quantization function to the optimization problem. This method replaces floating point-valued parameters with binary ones after training, which drastically reduces the model size at run time. We investigate the trade-off between the quality and size of tensor factorization models for several KGC benchmark datasets. In our experiments, the proposed method successfully reduced the model size by more than an order of magnitude while maintaining the task performance. Moreover, a fast score computation technique can be developed with bitwise operations.