We provide a mathematically and conceptually robust notion of quantum superpositions of graphs. We argue that, crucially, quantum superpositions of graphs require node names for their correct alignment, which we demonstrate through a no-signalling argument. Nevertheless, node names are a fiducial construct, serving a similar purpose to the labelling of points through a choice of coordinates in continuous space. Graph renamings are understood as a change of coordinates on the graph and correspond to a natively discrete analogue of diffeomorphisms. We postulate renaming invariance as a symmetry principle in discrete topology of similar weight to diffeomorphism invariance in the continuous. We show how to impose renaming invariance at the level of quantum superpositions of graphs.
The link between Gaussian random fields and Markov random fields is well established based on a stochastic partial differential equation in Euclidean spaces, where the Mat\'ern covariance functions are essential. However, the Mat\'ern covariance functions are not always positive definite on circles and spheres. In this manuscript, we focus on the extension of this link to circles, and show that the link between Gaussian random fields and Markov random fields on circles is valid based on the circular Mat\'ern covariance function instead. First, we show that this circular Mat\'ern function is the covariance of the stationary solution to the stochastic differential equation on the circle with a formally defined white noise space measure. Then, for the corresponding conditional autoregressive model, we derive a closed form formula for its covariance function. Together with a closed form formula for the circular Mat\'ern covariance function, the link between these two random fields can be established explicitly. Additionally, it is known that the estimator of the mean is not consistent on circles, we provide an equivalent Gaussian measure explanation for this non-ergodicity issue.
Recently, self-supervised learning has attracted great attention, since it only requires unlabeled data for training. Contrastive learning is a popular approach for self-supervised learning and achieves promising empirical performance. However, the theoretical understanding of its generalization ability is still limited. To this end, we define a kind of $(\sigma,\delta)$-measure to mathematically quantify the data augmentation, and then provide an upper bound of the downstream classification error based on the measure. We show that the generalization ability of contrastive self-supervised learning depends on three key factors: alignment of positive samples, divergence of class centers, and concentration of augmented data. The first two factors can be optimized by contrastive algorithms, while the third one is priorly determined by pre-defined data augmentation. With the above theoretical findings, we further study two canonical contrastive losses, InfoNCE and cross-correlation loss, and prove that both of them are able to obtain the embedding space satisfying the aforementioned factors. Finally, we conduct various experiments on the real-world dataset, and show that our theoretical inferences on the relationship between the data augmentation and the generalization of contrastive self-supervised learning agree with the empirical observations.
A family of sets is $(p,q)$-intersecting if every nonempty subfamily of $p$ or fewer sets has at least $q$ elements in its total intersection. A family of sets has the $(p,q)$-Helly property if every nonempty $(p,q)$-intersecting subfamily has total intersection of cardinality at least $q$. The $(2,1)$-Helly property is the usual Helly property. A hypergraph is $(p,q)$-Helly if its edge family has the $(p,q)$-Helly property and hereditary $(p,q)$-Helly if each of its subhypergraphs has the $(p,q)$-Helly property. A graph is $(p,q)$-clique-Helly if the family of its maximal cliques has the $(p,q)$-the Helly property and hereditary $(p,q)$-clique-Helly if each of its induced subgraphs is $(p,q)$-clique-Helly. The classes of $(p,q)$-biclique-Helly and hereditary $(p,q)$-biclique-Helly graphs are defined analogously. We prove several characterizations of hereditary $(p,q)$-Helly hypergraphs, including one by minimal forbidden partial subhypergraphs. We give an improved time bound for the recognition of $(p,q)$-Helly hypergraphs for each fixed $q$ and show that the recognition of hereditary $(p,q)$-Helly hypergraphs can be solved in polynomial time if $p$ and $q$ are fixed but co-NP-complete if $p$ is part of the input. In addition, we generalize to $(p,q)$-clique-Helly graphs the characterization of $p$-clique-Helly graphs in terms of expansions and give different characterizations of hereditary $(p,q)$-clique-Helly graphs, including one by forbidden induced subgraphs. We give an improvement on the time bound for the recognition of $(p,q)$-clique-Helly graphs and prove that the recognition problem of hereditary $(p,q)$-clique-Helly graphs is polynomial-time solvable for $p$ and $q$ fixed but NP-hard if $p$ or $q$ is part of the input. Finally, we provide different characterizations, give recognition algorithms, and prove hardness results for (hereditary) $(p,q)$-biclique-Helly graphs.
Recent self-supervised methods for image representation learning are based on maximizing the agreement between embedding vectors from different views of the same image. A trivial solution is obtained when the encoder outputs constant vectors. This collapse problem is often avoided through implicit biases in the learning architecture, that often lack a clear justification or interpretation. In this paper, we introduce VICReg (Variance-Invariance-Covariance Regularization), a method that explicitly avoids the collapse problem with a simple regularization term on the variance of the embeddings along each dimension individually. VICReg combines the variance term with a decorrelation mechanism based on redundancy reduction and covariance regularization, and achieves results on par with the state of the art on several downstream tasks. In addition, we show that incorporating our new variance term into other methods helps stabilize the training and leads to performance improvements.
Many modern data analytics applications on graphs operate on domains where graph topology is not known a priori, and hence its determination becomes part of the problem definition, rather than serving as prior knowledge which aids the problem solution. Part III of this monograph starts by addressing ways to learn graph topology, from the case where the physics of the problem already suggest a possible topology, through to most general cases where the graph topology is learned from the data. A particular emphasis is on graph topology definition based on the correlation and precision matrices of the observed data, combined with additional prior knowledge and structural conditions, such as the smoothness or sparsity of graph connections. For learning sparse graphs (with small number of edges), the least absolute shrinkage and selection operator, known as LASSO is employed, along with its graph specific variant, graphical LASSO. For completeness, both variants of LASSO are derived in an intuitive way, and explained. An in-depth elaboration of the graph topology learning paradigm is provided through several examples on physically well defined graphs, such as electric circuits, linear heat transfer, social and computer networks, and spring-mass systems. As many graph neural networks (GNN) and convolutional graph networks (GCN) are emerging, we have also reviewed the main trends in GNNs and GCNs, from the perspective of graph signal filtering. Tensor representation of lattice-structured graphs is next considered, and it is shown that tensors (multidimensional data arrays) are a special class of graph signals, whereby the graph vertices reside on a high-dimensional regular lattice structure. This part of monograph concludes with two emerging applications in financial data processing and underground transportation networks modeling.
Graph signals are signals with an irregular structure that can be described by a graph. Graph neural networks (GNNs) are information processing architectures tailored to these graph signals and made of stacked layers that compose graph convolutional filters with nonlinear activation functions. Graph convolutions endow GNNs with invariance to permutations of the graph nodes' labels. In this paper, we consider the design of trainable nonlinear activation functions that take into consideration the structure of the graph. This is accomplished by using graph median filters and graph max filters, which mimic linear graph convolutions and are shown to retain the permutation invariance of GNNs. We also discuss modifications to the backpropagation algorithm necessary to train local activation functions. The advantages of localized activation function architectures are demonstrated in four numerical experiments: source localization on synthetic graphs, authorship attribution of 19th century novels, movie recommender systems and scientific article classification. In all cases, localized activation functions are shown to improve model capacity.
Question answering over knowledge graphs (KGQA) has evolved from simple single-fact questions to complex questions that require graph traversal and aggregation. We propose a novel approach for complex KGQA that uses unsupervised message passing, which propagates confidence scores obtained by parsing an input question and matching terms in the knowledge graph to a set of possible answers. First, we identify entity, relationship, and class names mentioned in a natural language question, and map these to their counterparts in the graph. Then, the confidence scores of these mappings propagate through the graph structure to locate the answer entities. Finally, these are aggregated depending on the identified question type. This approach can be efficiently implemented as a series of sparse matrix multiplications mimicking joins over small local subgraphs. Our evaluation results show that the proposed approach outperforms the state-of-the-art on the LC-QuAD benchmark. Moreover, we show that the performance of the approach depends only on the quality of the question interpretation results, i.e., given a correct relevance score distribution, our approach always produces a correct answer ranking. Our error analysis reveals correct answers missing from the benchmark dataset and inconsistencies in the DBpedia knowledge graph. Finally, we provide a comprehensive evaluation of the proposed approach accompanied with an ablation study and an error analysis, which showcase the pitfalls for each of the question answering components in more detail.
Graph Neural Networks (GNN) come in many flavors, but should always be either invariant (permutation of the nodes of the input graph does not affect the output) or equivariant (permutation of the input permutes the output). In this paper, we consider a specific class of invariant and equivariant networks, for which we prove new universality theorems. More precisely, we consider networks with a single hidden layer, obtained by summing channels formed by applying an equivariant linear operator, a pointwise non-linearity and either an invariant or equivariant linear operator. Recently, Maron et al. (2019) showed that by allowing higher-order tensorization inside the network, universal invariant GNNs can be obtained. As a first contribution, we propose an alternative proof of this result, which relies on the Stone-Weierstrass theorem for algebra of real-valued functions. Our main contribution is then an extension of this result to the equivariant case, which appears in many practical applications but has been less studied from a theoretical point of view. The proof relies on a new generalized Stone-Weierstrass theorem for algebra of equivariant functions, which is of independent interest. Finally, unlike many previous settings that consider a fixed number of nodes, our results show that a GNN defined by a single set of parameters can approximate uniformly well a function defined on graphs of varying size.
Learning low-dimensional embeddings of knowledge graphs is a powerful approach used to predict unobserved or missing edges between entities. However, an open challenge in this area is developing techniques that can go beyond simple edge prediction and handle more complex logical queries, which might involve multiple unobserved edges, entities, and variables. For instance, given an incomplete biological knowledge graph, we might want to predict "em what drugs are likely to target proteins involved with both diseases X and Y?" -- a query that requires reasoning about all possible proteins that {\em might} interact with diseases X and Y. Here we introduce a framework to efficiently make predictions about conjunctive logical queries -- a flexible but tractable subset of first-order logic -- on incomplete knowledge graphs. In our approach, we embed graph nodes in a low-dimensional space and represent logical operators as learned geometric operations (e.g., translation, rotation) in this embedding space. By performing logical operations within a low-dimensional embedding space, our approach achieves a time complexity that is linear in the number of query variables, compared to the exponential complexity required by a naive enumeration-based approach. We demonstrate the utility of this framework in two application studies on real-world datasets with millions of relations: predicting logical relationships in a network of drug-gene-disease interactions and in a graph-based representation of social interactions derived from a popular web forum.
Quantum machine learning is expected to be one of the first potential general-purpose applications of near-term quantum devices. A major recent breakthrough in classical machine learning is the notion of generative adversarial training, where the gradients of a discriminator model are used to train a separate generative model. In this work and a companion paper, we extend adversarial training to the quantum domain and show how to construct generative adversarial networks using quantum circuits. Furthermore, we also show how to compute gradients -- a key element in generative adversarial network training -- using another quantum circuit. We give an example of a simple practical circuit ansatz to parametrize quantum machine learning models and perform a simple numerical experiment to demonstrate that quantum generative adversarial networks can be trained successfully.