Theoretical analyses for graph learning methods often assume a complete observation of the input graph. Such an assumption might not be useful for handling any-size graphs due to the scalability issues in practice. In this work, we develop a theoretical framework for graph classification problems in the partial observation setting (i.e., subgraph samplings). Equipped with insights from graph limit theory, we propose a new graph classification model that works on a randomly sampled subgraph and a novel topology to characterize the representability of the model. Our theoretical framework contributes a theoretical validation of mini-batch learning on graphs and leads to new learning-theoretic results on generalization bounds as well as size-generalizability without assumptions on the input.
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What is learning? 20$^{st}$ century formalizations of learning theory -- which precipitated revolutions in artificial intelligence -- focus primarily on $\mathit{in-distribution}$ learning, that is, learning under the assumption that the training data are sampled from the same distribution as the evaluation distribution. This assumption renders these theories inadequate for characterizing 21$^{st}$ century real world data problems, which are typically characterized by evaluation distributions that differ from the training data distributions (referred to as out-of-distribution learning). We therefore make a small change to existing formal definitions of learnability by relaxing that assumption. We then introduce $\mathbf{learning\ efficiency}$ (LE) to quantify the amount a learner is able to leverage data for a given problem, regardless of whether it is an in- or out-of-distribution problem. We then define and prove the relationship between generalized notions of learnability, and show how this framework is sufficiently general to characterize transfer, multitask, meta, continual, and lifelong learning. We hope this unification helps bridge the gap between empirical practice and theoretical guidance in real world problems. Finally, because biological learning continues to outperform machine learning algorithms on certain OOD challenges, we discuss the limitations of this framework vis-\'a-vis its ability to formalize biological learning, suggesting multiple avenues for future research.
Graph neural networks (GNNs) is widely used to learn a powerful representation of graph-structured data. Recent work demonstrates that transferring knowledge from self-supervised tasks to downstream tasks could further improve graph representation. However, there is an inherent gap between self-supervised tasks and downstream tasks in terms of optimization objective and training data. Conventional pre-training methods may be not effective enough on knowledge transfer since they do not make any adaptation for downstream tasks. To solve such problems, we propose a new transfer learning paradigm on GNNs which could effectively leverage self-supervised tasks as auxiliary tasks to help the target task. Our methods would adaptively select and combine different auxiliary tasks with the target task in the fine-tuning stage. We design an adaptive auxiliary loss weighting model to learn the weights of auxiliary tasks by quantifying the consistency between auxiliary tasks and the target task. In addition, we learn the weighting model through meta-learning. Our methods can be applied to various transfer learning approaches, it performs well not only in multi-task learning but also in pre-training and fine-tuning. Comprehensive experiments on multiple downstream tasks demonstrate that the proposed methods can effectively combine auxiliary tasks with the target task and significantly improve the performance compared to state-of-the-art methods.
Representation learning on user-item graph for recommendation has evolved from using single ID or interaction history to exploiting higher-order neighbors. This leads to the success of graph convolution networks (GCNs) for recommendation such as PinSage and LightGCN. Despite effectiveness, we argue that they suffer from two limitations: (1) high-degree nodes exert larger impact on the representation learning, deteriorating the recommendations of low-degree (long-tail) items; and (2) representations are vulnerable to noisy interactions, as the neighborhood aggregation scheme further enlarges the impact of observed edges. In this work, we explore self-supervised learning on user-item graph, so as to improve the accuracy and robustness of GCNs for recommendation. The idea is to supplement the classical supervised task of recommendation with an auxiliary self-supervised task, which reinforces node representation learning via self-discrimination. Specifically, we generate multiple views of a node, maximizing the agreement between different views of the same node compared to that of other nodes. We devise three operators to generate the views -- node dropout, edge dropout, and random walk -- that change the graph structure in different manners. We term this new learning paradigm as \textit{Self-supervised Graph Learning} (SGL), implementing it on the state-of-the-art model LightGCN. Through theoretical analyses, we find that SGL has the ability of automatically mining hard negatives. Empirical studies on three benchmark datasets demonstrate the effectiveness of SGL, which improves the recommendation accuracy, especially on long-tail items, and the robustness against interaction noises. Our implementations are available at \url{//github.com/wujcan/SGL}.
Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.
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.
We propose a scalable Gromov-Wasserstein learning (S-GWL) method and establish a novel and theoretically-supported paradigm for large-scale graph analysis. The proposed method is based on the fact that Gromov-Wasserstein discrepancy is a pseudometric on graphs. Given two graphs, the optimal transport associated with their Gromov-Wasserstein discrepancy provides the correspondence between their nodes and achieves graph matching. When one of the graphs has isolated but self-connected nodes ($i.e.$, a disconnected graph), the optimal transport indicates the clustering structure of the other graph and achieves graph partitioning. Using this concept, we extend our method to multi-graph partitioning and matching by learning a Gromov-Wasserstein barycenter graph for multiple observed graphs; the barycenter graph plays the role of the disconnected graph, and since it is learned, so is the clustering. Our method combines a recursive $K$-partition mechanism with a regularized proximal gradient algorithm, whose time complexity is $\mathcal{O}(K(E+V)\log_K V)$ for graphs with $V$ nodes and $E$ edges. To our knowledge, our method is the first attempt to make Gromov-Wasserstein discrepancy applicable to large-scale graph analysis and unify graph partitioning and matching into the same framework. It outperforms state-of-the-art graph partitioning and matching methods, achieving a trade-off between accuracy and efficiency.
Meta-learning extracts the common knowledge acquired from learning different tasks and uses it for unseen tasks. It demonstrates a clear advantage on tasks that have insufficient training data, e.g., few-shot learning. In most meta-learning methods, tasks are implicitly related via the shared model or optimizer. In this paper, we show that a meta-learner that explicitly relates tasks on a graph describing the relations of their output dimensions (e.g., classes) can significantly improve the performance of few-shot learning. This type of graph is usually free or cheap to obtain but has rarely been explored in previous works. We study the prototype based few-shot classification, in which a prototype is generated for each class, such that the nearest neighbor search between the prototypes produces an accurate classification. We introduce "Gated Propagation Network (GPN)", which learns to propagate messages between prototypes of different classes on the graph, so that learning the prototype of each class benefits from the data of other related classes. In GPN, an attention mechanism is used for the aggregation of messages from neighboring classes, and a gate is deployed to choose between the aggregated messages and the message from the class itself. GPN is trained on a sequence of tasks from many-shot to few-shot generated by subgraph sampling. During training, it is able to reuse and update previously achieved prototypes from the memory in a life-long learning cycle. In experiments, we change the training-test discrepancy and test task generation settings for thorough evaluations. GPN outperforms recent meta-learning methods on two benchmark datasets in all studied cases.
In this paper, from a theoretical perspective, we study how powerful graph neural networks (GNNs) can be for learning approximation algorithms for combinatorial problems. To this end, we first establish a new class of GNNs that can solve strictly a wider variety of problems than existing GNNs. Then, we bridge the gap between GNN theory and the theory of distributed local algorithms to theoretically demonstrate that the most powerful GNN can learn approximation algorithms for the minimum dominating set problem and the minimum vertex cover problem with some approximation ratios and that no GNN can perform better than with these ratios. This paper is the first to elucidate approximation ratios of GNNs for combinatorial problems. Furthermore, we prove that adding coloring or weak-coloring to each node feature improves these approximation ratios. This indicates that preprocessing and feature engineering theoretically strengthen model capabilities.
Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics system, learning molecular fingerprints, predicting protein interface, and classifying diseases require that a model learns from graph inputs. In other domains such as learning from non-structural data like texts and images, reasoning on extracted structures, like the dependency tree of sentences and the scene graph of images, is an important research topic which also needs graph reasoning models. Graph neural networks (GNNs) are connectionist models that capture the dependence of graphs via message passing between the nodes of graphs. Unlike standard neural networks, graph neural networks retain a state that can represent information from its neighborhood with arbitrary depth. Although the primitive GNNs have been found difficult to train for a fixed point, recent advances in network architectures, optimization techniques, and parallel computation have enabled successful learning with them. In recent years, systems based on graph convolutional network (GCN) and gated graph neural network (GGNN) have demonstrated ground-breaking performance on many tasks mentioned above. In this survey, we provide a detailed review over existing graph neural network models, systematically categorize the applications, and propose four open problems for future research.
Deep reinforcement learning (RL) methods generally engage in exploratory behavior through noise injection in the action space. An alternative is to add noise directly to the agent's parameters, which can lead to more consistent exploration and a richer set of behaviors. Methods such as evolutionary strategies use parameter perturbations, but discard all temporal structure in the process and require significantly more samples. Combining parameter noise with traditional RL methods allows to combine the best of both worlds. We demonstrate that both off- and on-policy methods benefit from this approach through experimental comparison of DQN, DDPG, and TRPO on high-dimensional discrete action environments as well as continuous control tasks. Our results show that RL with parameter noise learns more efficiently than traditional RL with action space noise and evolutionary strategies individually.
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