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Gaussian processes are the model of choice in Bayesian optimization and active learning. Yet, they are highly dependent on cleverly chosen hyperparameters to reach their full potential, and little effort is devoted to finding good hyperparameters in the literature. We demonstrate the impact of selecting good hyperparameters for GPs and present two acquisition functions that explicitly prioritize hyperparameter learning. Statistical distance-based Active Learning (SAL) considers the average disagreement between samples from the posterior, as measured by a statistical distance. SAL outperforms the state-of-the-art in Bayesian active learning on several test functions. We then introduce Self-Correcting Bayesian Optimization (SCoreBO), which extends SAL to perform Bayesian optimization and active learning simultaneously. SCoreBO learns the model hyperparameters at improved rates compared to vanilla BO, while outperforming the latest Bayesian optimization methods on traditional benchmarks. Moreover, we demonstrate the importance of self-correction on atypical Bayesian optimization tasks.

Recent years have witnessed a surge in research on machine learning for combinatorial optimization since learning-based approaches can outperform traditional heuristics and approximate exact solvers at a lower computation cost. However, most existing work on supervised neural combinatorial optimization focuses on TSP instances with a fixed number of cities and requires large amounts of training samples to achieve a good performance, making them less practical to be applied to realistic optimization scenarios. This work aims to develop a data-driven graph representation learning method for solving travelling salesman problems (TSPs) with various numbers of cities. To this end, we propose an edge-aware graph autoencoder (EdgeGAE) model that can learn to solve TSPs after being trained on solution data of various sizes with an imbalanced distribution. We formulate the TSP as a link prediction task on sparse connected graphs. A residual gated encoder is trained to learn latent edge embeddings, followed by an edge-centered decoder to output link predictions in an end-to-end manner. To improve the model's generalization capability of solving large-scale problems, we introduce an active sampling strategy into the training process. In addition, we generate a benchmark dataset containing 50,000 TSP instances with a size from 50 to 500 cities, following an extremely scale-imbalanced distribution, making it ideal for investigating the model's performance for practical applications. We conduct experiments using different amounts of training data with various scales, and the experimental results demonstrate that the proposed data-driven approach achieves a highly competitive performance among state-of-the-art learning-based methods for solving TSPs.

Graph-based semi-supervised learning (GSSL) has been used successfully in various applications. Existing methods leverage the graph structure and labeled samples for classification. Label Propagation (LP) and Graph Neural Networks (GNNs) both iteratively pass messages on graphs, where LP propagates node labels through edges and GNN aggregates node features from the neighborhood. Recently, combining LP and GNN has led to improved performance. However, utilizing labels and features jointly in higher-order graphs has not been explored. Therefore, we propose Nonlinear Correct and Smooth (NLCS), which improves the existing post-processing approach by incorporating non-linearity and higher-order representation into the residual propagation to handle intricate node relationships effectively. Systematic evaluations show that our method achieves remarkable average improvements of 13.71% over base prediction and 2.16% over the state-of-the-art post-processing method on six commonly used datasets. Comparisons and analyses show our method effectively utilizes labels and features jointly in higher-order graphs to resolve challenging graph relationships.

Opinion dynamics is a central subject of computational social science, and various models have been developed to understand the evolution and formulation of opinions. Existing models mainly focus on opinion dynamics on graphs that only capture pairwise interactions between agents. In this paper, we extend the popular Friedkin-Johnsen model for opinion dynamics on graphs to hypergraphs, which describe higher-order interactions occurring frequently on real networks, especially social networks. To achieve this, based on the fact that for linear dynamics the multi-way interactions can be reduced to effective pairwise node interactions, we propose a method to decode the group interactions encoded in hyperedges by undirected edges or directed edges in graphs. We then show that higher-order interactions play an important role in the opinion dynamics, since the overall steady-state expressed opinion and polarization differ greatly from those without group interactions. We also provide an interpretation of the equilibrium expressed opinion from the perspective of the spanning converging forest, based on which we design a fast sampling algorithm to approximately evaluate the overall opinion and opinion polarization on directed weighted graphs. Finally, we conduct experiments on real-world hypergraph datasets, demonstrating the performance of our algorithm.

Decentralized federated learning (DFL) is a variant of federated learning, where edge nodes only communicate with their one-hop neighbors to learn the optimal model. However, as information exchange is restricted in a range of one-hop in DFL, inefficient information exchange leads to more communication rounds to reach the targeted training loss. This greatly reduces the communication efficiency. In this paper, we propose a new non-uniform quantization of model parameters to improve DFL convergence. Specifically, we apply the Lloyd-Max algorithm to DFL (LM-DFL) first to minimize the quantization distortion by adjusting the quantization levels adaptively. Convergence guarantee of LM-DFL is established without convex loss assumption. Based on LM-DFL, we then propose a new doubly-adaptive DFL, which jointly considers the ascending number of quantization levels to reduce the amount of communicated information in the training and adapts the quantization levels for non-uniform gradient distributions. Experiment results based on MNIST and CIFAR-10 datasets illustrate the superiority of LM-DFL with the optimal quantized distortion and show that doubly-adaptive DFL can greatly improve communication efficiency.

Causal representation learning has emerged as the center of action in causal machine learning research. In particular, multi-domain datasets present a natural opportunity for showcasing the advantages of causal representation learning over standard unsupervised representation learning. While recent works have taken crucial steps towards learning causal representations, they often lack applicability to multi-domain datasets due to over-simplifying assumptions about the data; e.g. each domain comes from a different single-node perfect intervention. In this work, we relax these assumptions and capitalize on the following observation: there often exists a subset of latents whose certain distributional properties (e.g., support, variance) remain stable across domains; this property holds when, for example, each domain comes from a multi-node imperfect intervention. Leveraging this observation, we show that autoencoders that incorporate such invariances can provably identify the stable set of latents from the rest across different settings.

Physically informed neural networks (PINNs) are a promising emerging method for solving differential equations. As in many other deep learning approaches, the choice of PINN design and training protocol requires careful craftsmanship. Here, we suggest a comprehensive theoretical framework that sheds light on this important problem. Leveraging an equivalence between infinitely over-parameterized neural networks and Gaussian process regression (GPR), we derive an integro-differential equation that governs PINN prediction in the large data-set limit -- the neurally-informed equation. This equation augments the original one by a kernel term reflecting architecture choices and allows quantifying implicit bias induced by the network via a spectral decomposition of the source term in the original differential equation.

Data augmentation has been widely used to improve generalizability of machine learning models. However, comparatively little work studies data augmentation for graphs. This is largely due to the complex, non-Euclidean structure of graphs, which limits possible manipulation operations. Augmentation operations commonly used in vision and language have no analogs for graphs. Our work studies graph data augmentation for graph neural networks (GNNs) in the context of improving semi-supervised node-classification. We discuss practical and theoretical motivations, considerations and strategies for graph data augmentation. Our work shows that neural edge predictors can effectively encode class-homophilic structure to promote intra-class edges and demote inter-class edges in given graph structure, and our main contribution introduces the GAug graph data augmentation framework, which leverages these insights to improve performance in GNN-based node classification via edge prediction. Extensive experiments on multiple benchmarks show that augmentation via GAug improves performance across GNN architectures and datasets.

Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis, thereby allowing manual manipulation in predicting the final answer.

While existing machine learning models have achieved great success for sentiment classification, they typically do not explicitly capture sentiment-oriented word interaction, which can lead to poor results for fine-grained analysis at the snippet level (a phrase or sentence). Factorization Machine provides a possible approach to learning element-wise interaction for recommender systems, but they are not directly applicable to our task due to the inability to model contexts and word sequences. In this work, we develop two Position-aware Factorization Machines which consider word interaction, context and position information. Such information is jointly encoded in a set of sentiment-oriented word interaction vectors. Compared to traditional word embeddings, SWI vectors explicitly capture sentiment-oriented word interaction and simplify the parameter learning. Experimental results show that while they have comparable performance with state-of-the-art methods for document-level classification, they benefit the snippet/sentence-level sentiment analysis.