Disentangled Spatiotemporal Graph Generative Models

Spatiotemporal graph represents a crucial data structure where the nodes and edges are embedded in a geometric space and can evolve dynamically over time. Nowadays, spatiotemporal graph data is becoming increasingly popular and important, ranging from microscale (e.g. protein folding), to middle-scale (e.g. dynamic functional connectivity), to macro-scale (e.g. human mobility network). Although disentangling and understanding the correlations among spatial, temporal, and graph aspects have been a long-standing key topic in network science, they typically rely on network processing hypothesized by human knowledge. This usually fit well towards the graph properties which can be predefined, but cannot do well for the most cases, especially for many key domains where the human has yet very limited knowledge such as protein folding and biological neuronal networks. In this paper, we aim at pushing forward the modeling and understanding of spatiotemporal graphs via new disentangled deep generative models. Specifically, a new Bayesian model is proposed that factorizes spatiotemporal graphs into spatial, temporal, and graph factors as well as the factors that explain the interplay among them. A variational objective function and new mutual information thresholding algorithms driven by information bottleneck theory have been proposed to maximize the disentanglement among the factors with theoretical guarantees. Qualitative and quantitative experiments on both synthetic and real-world datasets demonstrate the superiority of the proposed model over the state-of-the-arts by up to 69.2% for graph generation and 41.5% for interpretability.

Interpretable Molecular Graph Generation via Monotonic Constraints

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design as graph generation problems which provide new opportunities toward the breakthrough of this long-lasting problem. Existing models, however, have many shortcomings, including poor interpretability and controllability toward desired molecular properties. This paper focuses on new methodologies for molecule generation with interpretable and controllable deep generative models, by proposing new monotonically-regularized graph variational autoencoders. The proposed models learn to represent the molecules with latent variables and then learn the correspondence between them and molecule properties parameterized by polynomial functions. To further improve the intepretability and controllability of molecule generation towards desired properties, we derive new objectives which further enforce monotonicity of the relation between some latent variables and target molecule properties such as toxicity and clogP. Extensive experimental evaluation demonstrates the superiority of the proposed framework on accuracy, novelty, disentanglement, and control towards desired molecular properties. The code is open-source at https://anonymous.4open.science/r/MDVAE-FD2C.

Black-box Node Injection Attack for Graph Neural Networks

Graph Neural Networks (GNNs) have drawn significant attentions over the years and been broadly applied to vital fields that require high security standard such as product recommendation and traffic forecasting. Under such scenarios, exploiting GNN's vulnerabilities and further downgrade its classification performance become highly incentive for adversaries. Previous attackers mainly focus on structural perturbations of existing graphs. Although they deliver promising results, the actual implementation needs capability of manipulating the graph connectivity, which is impractical in some circumstances. In this work, we study the possibility of injecting nodes to evade the victim GNN model, and unlike previous related works with white-box setting, we significantly restrict the amount of accessible knowledge and explore the black-box setting. Specifically, we model the node injection attack as a Markov decision process and propose GA2C, a graph reinforcement learning framework in the fashion of advantage actor critic, to generate realistic features for injected nodes and seamlessly merge them into the original graph following the same topology characteristics. Through our extensive experiments on multiple acknowledged benchmark datasets, we demonstrate the superior performance of our proposed GA2C over existing state-of-the-art methods. The data and source code are publicly accessible at: https://github.com/jumxglhf/GA2C.

Aligning Eyes between Humans and Deep Neural Network through Interactive Attention Alignment

While Deep Neural Networks (DNNs) are deriving the major innovations in nearly every field through their powerful automation, we are also witnessing the peril behind automation as a form of bias, such as automated racism, gender bias, and adversarial bias. As the societal impact of DNNs grows, finding an effective way to steer DNNs to align their behavior with the human mental model has become indispensable in realizing fair and accountable models. We propose a novel framework of Interactive Attention Alignment (IAA) that aims at realizing human-steerable Deep Neural Networks (DNNs). IAA leverages DNN model explanation method as an interactive medium that humans can use to unveil the cases of biased model attention and directly adjust the attention. In improving the DNN using human-generated adjusted attention, we introduce GRADIA, a novel computational pipeline that jointly maximizes attention quality and prediction accuracy. We evaluated IAA framework in Study 1 and GRADIA in Study 2 in a gender classification problem. Study 1 found applying IAA can significantly improve the perceived quality of model attention from human eyes. In Study 2, we found using GRADIA can (1) significantly improve the perceived quality of model attention and (2) significantly improve model performance in scenarios where the training samples are limited. We present implications for future interactive user interfaces design towards human-alignable AI.

Deep Generative Model for Periodic Graphs

Periodic graphs are graphs consisting of repetitive local structures, such as crystal nets and polygon mesh. Their generative modeling has great potential in real-world applications such as material design and graphics synthesis. Classical models either rely on domain-specific predefined generation principles (e.g., in crystal net design), or follow geometry-based prescribed rules. Recently, deep generative models has shown great promise in automatically generating general graphs. However, their advancement into periodic graphs have not been well explored due to several key challenges in 1) maintaining graph periodicity; 2) disentangling local and global patterns; and 3) efficiency in learning repetitive patterns. To address them, this paper proposes Periodical-Graph Disentangled Variational Auto-encoder (PGD-VAE), a new deep generative models for periodic graphs that can automatically learn, disentangle, and generate local and global graph patterns. Specifically, we develop a new periodic graph encoder consisting of global-pattern encoder and local-pattern encoder that ensures to disentangle the representation into global and local semantics. We then propose a new periodic graph decoder consisting of local structure decoder, neighborhood decoder, and global structure decoder, as well as the assembler of their outputs that guarantees periodicity. Moreover, we design a new model learning objective that helps ensure the invariance of local-semantic representations for the graphs with the same local structure. Comprehensive experimental evaluations have been conducted to demonstrate the effectiveness of the proposed method. The code of proposed PGD-VAE is availabe at https://github.com/shi-yu-wang/PGD-VAE.

Efficiently Disentangle Causal Representations

This paper proposes an efficient approach to learning disentangled representations with causal mechanisms based on the difference of conditional probabilities in original and new distributions. We approximate the difference with models' generalization abilities so that it fits in the standard machine learning framework and can be efficiently computed. In contrast to the state-of-the-art approach, which relies on the learner's adaptation speed to new distribution, the proposed approach only requires evaluating the model's generalization ability. We provide a theoretical explanation for the advantage of the proposed method, and our experiments show that the proposed technique is 1.9--11.0$\times$ more sample efficient and 9.4--32.4 times quicker than the previous method on various tasks. The source code is available at \url{https://github.com/yuanpeng16/EDCR}.

Do Multi-Lingual Pre-trained Language Models Reveal Consistent Token Attributions in Different Languages?

During the past several years, a surge of multi-lingual Pre-trained Language Models (PLMs) has been proposed to achieve state-of-the-art performance in many cross-lingual downstream tasks. However, the understanding of why multi-lingual PLMs perform well is still an open domain. For example, it is unclear whether multi-Lingual PLMs reveal consistent token attributions in different languages. To address this, in this paper, we propose a Cross-lingual Consistency of Token Attributions (CCTA) evaluation framework. Extensive experiments in three downstream tasks demonstrate that multi-lingual PLMs assign significantly different attributions to multi-lingual synonyms. Moreover, we have the following observations: 1) the Spanish achieves the most consistent token attributions in different languages when it is used for training PLMs; 2) the consistency of token attributions strongly correlates with performance in downstream tasks.

A Convergent ADMM Framework for Efficient Neural Network Training

As a well-known optimization framework, the Alternating Direction Method of Multipliers (ADMM) has achieved tremendous success in many classification and regression applications. Recently, it has attracted the attention of deep learning researchers and is considered to be a potential substitute to Gradient Descent (GD). However, as an emerging domain, several challenges remain unsolved, including 1) The lack of global convergence guarantees, 2) Slow convergence towards solutions, and 3) Cubic time complexity with regard to feature dimensions. In this paper, we propose a novel optimization framework to solve a general neural network training problem via ADMM (dlADMM) to address these challenges simultaneously. Specifically, the parameters in each layer are updated backward and then forward so that parameter information in each layer is exchanged efficiently. When the dlADMM is applied to specific architectures, the time complexity of subproblems is reduced from cubic to quadratic via a dedicated algorithm design utilizing quadratic approximations and backtracking techniques. Last but not least, we provide the first proof of convergence to a critical point sublinearly for an ADMM-type method (dlADMM) under mild conditions. Experiments on seven benchmark datasets demonstrate the convergence, efficiency, and effectiveness of our proposed dlADMM algorithm.

Community-based Layerwise Distributed Training of Graph Convolutional Networks

The Graph Convolutional Network (GCN) has been successfully applied to many graph-based applications. Training a large-scale GCN model, however, is still challenging: Due to the node dependency and layer dependency of the GCN architecture, a huge amount of computational time and memory is required in the training process. In this paper, we propose a parallel and distributed GCN training algorithm based on the Alternating Direction Method of Multipliers (ADMM) to tackle the two challenges simultaneously. We first split GCN layers into independent blocks to achieve layer parallelism. Furthermore, we reduce node dependency by dividing the graph into several dense communities such that each of them can be trained with an agent in parallel. Finally, we provide solutions for all subproblems in the community-based ADMM algorithm. Preliminary results demonstrate that our proposed community-based ADMM training algorithm can lead to more than triple speedup while achieving the best performance compared with state-of-the-art methods.

Zero-Shot Cross-Lingual Machine Reading Comprehension via Inter-Sentence Dependency Graph

We target the task of cross-lingual Machine Reading Comprehension (MRC) in the direct zero-shot setting, by incorporating syntactic features from Universal Dependencies (UD), and the key features we use are the syntactic relations within each sentence. While previous work has demonstrated effective syntax-guided MRC models, we propose to adopt the inter-sentence syntactic relations, in addition to the rudimentary intra-sentence relations, to further utilize the syntactic dependencies in the multi-sentence input of the MRC task. In our approach, we build the Inter-Sentence Dependency Graph (ISDG) connecting dependency trees to form global syntactic relations across sentences. We then propose the ISDG encoder that encodes the global dependency graph, addressing the inter-sentence relations via both one-hop and multi-hop dependency paths explicitly. Experiments on three multilingual MRC datasets (XQuAD, MLQA, TyDiQA-GoldP) show that our encoder that is only trained on English is able to improve the zero-shot performance on all 14 test sets covering 8 languages, with up to 3.8 F1 / 5.2 EM improvement on-average, and 5.2 F1 / 11.2 EM on certain languages. Further analysis shows the improvement can be attributed to the attention on the cross-linguistically consistent syntactic path.