AAAI 2022 论文列表

In this paper, a new deep learning network named as graph-based point tracker (GPT) is proposed for 3D object tracking in point clouds. GPT is not based on Siamese network applied to template and search area, but it is based on the transfer of target clue from the template to the search area. GPT is end-to-end trainable. GPT has two new modules: graph feature augmentation (GFA) and improved target clue (ITC) module. The key idea of GFA is to exploit one-to-many relationship between template and search area points using a bipartite graph. In GFA, edge features of the bipartite graph are generated by transferring the target clues of template points to search area points through edge convolution. It captures the relationship between template and search area points effectively from the perspective of geometry and shape of two point clouds. The second module is ITC. The key idea of ITC is to embed the information of the center of the target into the edges of the bipartite graph via Hough voting, strengthening the discriminative power of GFA. Both modules significantly contribute to the improvement of GPT by transferring geometric and shape information including target center from target template to search area effectively. Experiments on the KITTI tracking dataset show that GPT achieves state-of-the-art performance and can run in real-time.

Graph-structured datasets usually have irregular graph sizes and connectivities, rendering the use of recent data augmentation techniques, such as Mixup, difficult. To tackle this challenge, we present the first Mixup-like graph augmentation method called Graph Transplant, which mixes irregular graphs in data space. To be well defined on various scales of the graph, our method identifies the sub-structure as a mix unit that can preserve the local information. Since the mixup-based methods without special consideration of the context are prone to generate noisy samples, our method explicitly employs the node saliency information to select meaningful subgraphs and adaptively determine the labels. We extensively validate our method with diverse GNN architectures on multiple graph classification benchmark datasets from a wide range of graph domains of different sizes. Experimental results show the consistent superiority of our method over other basic data augmentation baselines. We also demonstrate that Graph Transplant enhances the performance in terms of robustness and model calibration.

Graph Neural Networks (GNNs) have shown promising results on a broad spectrum of applications. Most empirical studies of GNNs directly take the observed graph as input, assuming the observed structure perfectly depicts the accurate and complete relations between nodes. However, graphs in the real-world are inevitably noisy or incomplete, which could even exacerbate the quality of graph representations. In this work, we propose a novel Variational Information Bottleneck guided Graph Structure Learning framework, namely VIB-GSL, in the perspective of information theory. VIB-GSL is the first attempt to advance the Information Bottleneck (IB) principle for graph structure learning, providing a more elegant and universal framework for mining underlying task-relevant relations. VIB-GSL learns an informative and compressive graph structure to distill the actionable information for specific downstream tasks. VIB-GSL deduces a variational approximation for irregular graph data to form a tractable IB objective function, which facilitates training stability. Extensive experimental results demonstrate that the superior effectiveness and robustness of the proposed VIB-GSL.

Graph Neural Networks (GNNs) have shown advantages in various graph-based applications. Most existing GNNs assume strong homophily of graph structure and apply permutation-invariant local aggregation of neighbors to learn a representation for each node. However, they fail to generalize to heterophilic graphs, where most neighboring nodes have different labels or features, and the relevant nodes are distant. Few recent studies attempt to address this problem by combining multiple hops of hidden representations of central nodes (i.e., multi-hop-based approaches) or sorting the neighboring nodes based on attention scores (i.e., ranking-based approaches). As a result, these approaches have some apparent limitations. On the one hand, multi-hop-based approaches do not explicitly distinguish relevant nodes from a large number of multi-hop neighborhoods, leading to a severe over-smoothing problem. On the other hand, ranking-based models do not joint-optimize node ranking with end tasks and result in sub-optimal solutions. In this work, we present Graph Pointer Neural Networks (GPNN) to tackle the challenges mentioned above. We leverage a pointer network to select the most relevant nodes from a large amount of multi-hop neighborhoods, which constructs an ordered sequence according to the relationship with the central node. 1D convolution is then applied to extract high-level features from the node sequence. The pointer-network-based ranker in GPNN is joint-optimized with other parts in an end-to-end manner. Extensive experiments are conducted on six public node classification datasets with heterophilic graphs. The results show that GPNN significantly improves the classification performance of state-of-the-art methods. In addition, analyses also reveal the privilege of the proposed GPNN in filtering out irrelevant neighbors and reducing over-smoothing.

Traffic forecasting is one of the most popular spatio-temporal tasks in the field of machine learning. A prevalent approach in the field is to combine graph convolutional networks and recurrent neural networks for the spatio-temporal processing. There has been fierce competition and many novel methods have been proposed. In this paper, we present the method of spatio-temporal graph neural controlled differential equation (STG-NCDE). Neural controlled differential equations (NCDEs) are a breakthrough concept for processing sequential data. We extend the concept and design two NCDEs: one for the temporal processing and the other for the spatial processing. After that, we combine them into a single framework. We conduct experiments with 6 benchmark datasets and 20 baselines. STG-NCDE shows the best accuracy in all cases, outperforming all those 20 baselines by non-trivial margins.

The majority of popular graph kernels is based on the concept of Haussler's R-convolution kernel and defines graph similarities in terms of mutual substructures. In this work, we enrich these similarity measures by considering graph filtrations: Using meaningful orders on the set of edges, which allow to construct a sequence of nested graphs, we can consider a graph at multiple granularities. A key concept of our approach is to track graph features over the course of such graph resolutions. Rather than to simply compare frequencies of features in graphs, this allows for their comparison in terms of when and for how long they exist in the sequences. In this work, we propose a family of graph kernels that incorporate these existence intervals of features. While our approach can be applied to arbitrary graph features, we particularly highlight Weisfeiler-Lehman vertex labels, leading to efficient kernels. We show that using Weisfeiler-Lehman labels over certain filtrations strictly increases the expressive power over the ordinary Weisfeiler-Lehman procedure in terms of deciding graph isomorphism. In fact, this result directly yields more powerful graph kernels based on such features and has implications to graph neural networks due to their close relationship to the Weisfeiler-Lehman method. We empirically validate the expressive power of our graph kernels and show significant improvements over state-of-the-art graph kernels in terms of predictive performance on various real-world benchmark datasets.

Graph neural networks (GNNs) and message passing neural networks (MPNNs) have been proven to be expressive for subgraph structures in many applications. Some applications in heterogeneous graphs require explicit edge modeling, such as subgraph isomorphism counting and matching. However, existing message passing mechanisms are not designed well in theory. In this paper, we start from a particular edge-to-vertex transform and exploit the isomorphism property in the edge-to-vertex dual graphs. We prove that searching isomorphisms on the original graph is equivalent to searching on its dual graph. Based on this observation, we propose dual message passing neural networks (DMPNNs) to enhance the substructure representation learning in an asynchronous way for subgraph isomorphism counting and matching as well as unsupervised node classification. Extensive experiments demonstrate the robust performance of DMPNNs by combining both node and edge representation learning in synthetic and real heterogeneous graphs.

Novelty detection aims to automatically identify out-of-distribution (OOD) data, without any prior knowledge of them. It is a critical step in data monitoring, behavior analysis and other applications, helping enable continual learning in the field. Conventional methods of OOD detection perform multi-variate analysis on an ensemble of data or features, and usually resort to the supervision with OOD data to improve the accuracy. In reality, such supervision is impractical as one cannot anticipate the anomalous data. In this paper, we propose a novel, self-supervised approach that does not rely on any pre-defined OOD data: (1) The new method evaluates the Mahalanobis distance of the gradients between the in-distribution and OOD data. (2) It is assisted by a self-supervised binary classifier to guide the label selection to generate the gradients, and maximize the Mahalanobis distance. In the evaluation with multiple datasets, such as CIFAR-10, CIFAR-100, SVHN and TinyImageNet, the proposed approach consistently outperforms state-of-the-art supervised and unsupervised methods in the area under the receiver operating characteristic (AUROC) and area under the precision-recall curve (AUPR) metrics. We further demonstrate that this detector is able to accurately learn one OOD class in continual learning.

Gradient temporal difference (Gradient TD) algorithms are a popular class of stochastic approximation (SA) algorithms used for policy evaluation in reinforcement learning. Here, we consider Gradient TD algorithms with an additional heavy ball momentum term and provide choice of step size and momentum parameter that ensures almost sure convergence of these algorithms asymptotically. In doing so, we decompose the heavy ball Gradient TD iterates into three separate iterates with different step sizes. We first analyze these iterates under one-timescale SA setting using results from current literature. However, the one-timescale case is restrictive and a more general analysis can be provided by looking at a three-timescale decomposition of the iterates. In the process we provide the first conditions for stability and convergence of general three-timescale SA. We then prove that the heavy ball Gradient TD algorithm is convergent using our three-timescale SA analysis. Finally, we evaluate these algorithms on standard RL problems and report improvement in performance over the vanilla algorithms.

Sparse Neural Networks (NNs) can match the generalization of dense NNs using a fraction of the compute/storage for inference, and have the potential to enable efficient training. However, naively training unstructured sparse NNs from random initialization results in significantly worse generalization, with the notable exceptions of Lottery Tickets (LTs) and Dynamic Sparse Training (DST). In this work, we attempt to answer: (1) why training unstructured sparse networks from random initialization performs poorly and; (2) what makes LTs and DST the exceptions? We show that sparse NNs have poor gradient flow at initialization and propose a modified initialization for unstructured connectivity. Furthermore, we find that DST methods significantly improve gradient flow during training over traditional sparse training methods. Finally, we show that LTs do not improve gradient flow, rather their success lies in re-learning the pruning solution they are derived from — however, this comes at the cost of learning novel solutions.

Bias mitigation in machine learning models is imperative, yet challenging. While several approaches have been proposed, one view towards mitigating bias is through adversarial learning. A discriminator is used to identify the bias attributes such as gender, age or race in question. This discriminator is used adversarially to ensure that it cannot distinguish the bias attributes. The main drawback in such a model is that it directly introduces a trade-off with accuracy as the features that the discriminator deems to be sensitive for discrimination of bias could be correlated with classification. In this work we solve the problem. We show that a biased discriminator can actually be used to improve this bias-accuracy tradeoff. Specifically, this is achieved by using a feature masking approach using the discriminator's gradients. We ensure that the features favoured for the bias discrimination are de-emphasized and the unbiased features are enhanced during classification. We show that this simple approach works well to reduce bias as well as improve accuracy significantly. We evaluate the proposed model on standard benchmarks. We improve the accuracy of the adversarial methods while maintaining or even improving the unbiasness and also outperform several other recent methods.

Most approaches for goal recognition rely on specifications of the possible dynamics of the actor in the environment when pursuing a goal. These specifications suffer from two key issues. First, encoding these dynamics requires careful design by a domain expert, which is often not robust to noise at recognition time. Second, existing approaches often need costly real-time computations to reason about the likelihood of each potential goal. In this paper, we develop a framework that combines model-free reinforcement learning and goal recognition to alleviate the need for careful, manual domain design, and the need for costly online executions. This framework consists of two main stages: Offline learning of policies or utility functions for each potential goal, and online inference. We provide a first instance of this framework using tabular Q-learning for the learning stage, as well as three measures that can be used to perform the inference stage. The resulting instantiation achieves state-of-the-art performance against goal recognizers on standard evaluation domains and superior performance in noisy environments.

We introduce a new statistical verification algorithm that formally quantifies the behavioral robustness of any time-continuous process formulated as a continuous-depth model. Our algorithm solves a set of global optimization (Go) problems over a given time horizon to construct a tight enclosure (Tube) of the set of all process executions starting from a ball of initial states. We call our algorithm GoTube. Through its construction, GoTube ensures that the bounding tube is conservative up to a desired probability and up to a desired tightness. GoTube is implemented in JAX and optimized to scale to complex continuous-depth neural network models. Compared to advanced reachability analysis tools for time-continuous neural networks, GoTube does not accumulate overapproximation errors between time steps and avoids the infamous wrapping effect inherent in symbolic techniques. We show that GoTube substantially outperforms state-of-the-art verification tools in terms of the size of the initial ball, speed, time-horizon, task completion, and scalability on a large set of experiments. GoTube is stable and sets the state-of-the-art in terms of its ability to scale to time horizons well beyond what has been previously possible.

More transformer blocks with residual connections have recently achieved impressive results on various tasks. To achieve better performance with fewer trainable parameters, recent methods are proposed to go shallower by parameter sharing or model compressing along with the depth. However, weak modeling capacity limits their performance. Contrastively, going wider by inducing more trainable matrixes and parameters would produce a huge model requiring advanced parallelism to train and inference. In this paper, we propose a parameter-efficient framework, going wider instead of deeper. Specially, following existing works, we adapt parameter sharing to compress along depth. But, such deployment would limit the performance. To maximize modeling capacity, we scale along model width by replacing feed-forward network (FFN) with mixture-of-experts (MoE). Across transformer blocks, instead of sharing normalization layers, we propose to use individual layernorms to transform various semantic representations in a more parameter-efficient way. To evaluate our plug-and-run framework, we design WideNet and conduct comprehensive experiments on popular computer vision and natural language processing benchmarks. On ImageNet-1K, our best model outperforms Vision Transformer (ViT) by 1.5% with 0.72 times trainable parameters. Using 0.46 times and 0.13 times parameters, our WideNet can still surpass ViT and ViT-MoE by 0.8% and 2.1%, respectively. On four natural language processing datasets, WideNet outperforms ALBERT by 1.8% on average and surpass BERT using factorized embedding parameterization by 0.8% with fewer parameters.

We present a novel approach to hierarchical reinforcement learning for linearly-solvable Markov decision processes. Our approach assumes that the state space is partitioned, and defines subtasks for moving between the partitions. We represent value functions on several levels of abstraction, and use the compositionality of subtasks to estimate the optimal values of the states in each partition. The policy is implicitly defined on these optimal value estimates, rather than being decomposed among the subtasks. As a consequence, our approach can learn the globally optimal policy, and does not suffer from non-stationarities induced by high-level decisions. If several partitions have equivalent dynamics, the subtasks of those partitions can be shared. We show that our approach is significantly more sample efficient than that of a flat learner and similar hierarchical approaches when the set of boundary states is smaller than the entire state space.

We present a customized 3D mesh Transformer model for the pose transfer task. As the 3D pose transfer essentially is a deformation procedure dependent on the given meshes, the intuition of this work is to perceive the geometric inconsistency between the given meshes with the powerful self-attention mechanism. Specifically, we propose a novel geometry-contrastive Transformer that has an efficient 3D structured perceiving ability to the global geometric inconsistencies across the given meshes. Moreover, locally, a simple yet efficient central geodesic contrastive loss is further proposed to improve the regional geometric-inconsistency learning. At last, we present a latent isometric regularization module together with a novel semi-synthesized dataset for the cross-dataset 3D pose transfer task towards unknown spaces. The massive experimental results prove the efficacy of our approach by showing state-of-the-art quantitative performances on SMPL-NPT, FAUST and our new proposed dataset SMG-3D datasets, as well as promising qualitative results on MG-cloth and SMAL datasets. It's demonstrated that our method can achieve robust 3D pose transfer and be generalized to challenging meshes from unknown spaces on cross-dataset tasks. The code and dataset are made available. Code is available: https://github.com/mikecheninoulu/CGT.

Knowledge graph (KG) embeddings have shown great power in learning representations of entities and relations for link prediction tasks. Previous work usually embeds KGs into a single geometric space such as Euclidean space (zero curved), hyperbolic space (negatively curved) or hyperspherical space (positively curved) to maintain their specific geometric structures (e.g., chain, hierarchy and ring structures). However, the topological structure of KGs appears to be complicated, since it may contain multiple types of geometric structures simultaneously. Therefore, embedding KGs in a single space, no matter the Euclidean space, hyperbolic space or hyperspheric space, cannot capture the complex structures of KGs accurately. To overcome this challenge, we propose Geometry Interaction knowledge graph Embeddings (GIE), which learns spatial structures interactively between the Euclidean, hyperbolic and hyperspherical spaces. Theoretically, our proposed GIE can capture a richer set of relational information, model key inference patterns, and enable expressive semantic matching across entities. Experimental results on three well-established knowledge graph completion benchmarks show that our GIE achieves the state-of-the-art performance with fewer parameters.

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful prediction of molecular property by GNNs is the scarcity of labeled data. Though graph contrastive learning (GCL) methods have achieved extraordinary performance with insufficient labeled data, most focused on designing data augmentation schemes for general graphs. However, the fundamental property of a molecule could be altered with the augmentation method (like random perturbation) on molecular graphs. Whereas, the critical geometric information of molecules remains rarely explored under the current GNN and GCL architectures. To this end, we propose a novel graph contrastive learning method utilizing the geometry of the molecule across 2D and 3D views, which is named GeomGCL. Specifically, we first devise a dual-view geometric message passing network (GeomMPNN) to adaptively leverage the rich information of both 2D and 3D graphs of a molecule. The incorporation of geometric properties at different levels can greatly facilitate the molecular representation learning. Then a novel geometric graph contrastive scheme is designed to make both geometric views collaboratively supervise each other to improve the generalization ability of GeomMPNN. We evaluate GeomGCL on various downstream property prediction tasks via a finetune process. Experimental results on seven real-life molecular datasets demonstrate the effectiveness of our proposed GeomGCL against state-of-the-art baselines.

Recently, deep learning techniques are soaring and have shown dramatic improvements in real-world noisy image denoising. However, the statistics of real noise generally vary with different camera sensors and in-camera signal processing pipelines. This will induce problems of most deep denoisers for the overfitting or degrading performance due to the noise discrepancy between the training and test sets. To remedy this issue, we propose a novel flexible and adaptive denoising network, coined as FADNet. Our FADNet is equipped with a plane dynamic filter module, which generates weight filters with flexibility that can adapt to the specific input and thereby impedes the FADNet from overfitting to the training data. Specifically, we exploit the advantage of the spatial and channel attention, and utilize this to devise a decoupling filter generation scheme. The generated filters are conditioned on the input and collaboratively applied to the decoded features for representation capability enhancement. We additionally introduce the Fourier transform and its inverse to guide the predicted weight filters to adapt to the noisy input with respect to the image contents. Experimental results demonstrate the superior denoising performances of the proposed FADNet versus the state-of-the-art. In contrast to the existing deep denoisers, our FADNet is not only flexible and efficient, but also exhibits a compelling generalization capability, enjoying tremendous potential for practical usage.