NeurIPS 2021 论文列表

Graph Contrastive Learning (GCL) has emerged to learn generalizable representations from contrastive views. However, it is still in its infancy with two concerns: 1) changing the graph structure through data augmentation to generate contrastive views may mislead the message passing scheme, as such graph changing action deprives the intrinsic graph structural information, especially the directional structure in directed graphs; 2) since GCL usually uses predefined contrastive views with hand-picking parameters, it does not take full advantage of the contrastive information provided by data augmentation, resulting in incomplete structure information for models learning. In this paper, we design a directed graph data augmentation method called Laplacian perturbation and theoretically analyze how it provides contrastive information without changing the directed graph structure. Moreover, we present a directed graph contrastive learning framework, which dynamically learns from all possible contrastive views generated by Laplacian perturbation. Then we train it using multi-task curriculum learning to progressively learn from multiple easy-to-difficult contrastive views. We empirically show that our model can retain more structural features of directed graphs than other GCL models because of its ability to provide complete contrastive information. Experiments on various benchmarks reveal our dominance over the state-of-the-art approaches.

Random walks are a fundamental primitive used in many machine learning algorithms with several applications in clustering and semi-supervised learning. Despite their relevance, the first efficient parallel algorithm to compute random walks has been introduced very recently (Łącki et al.). Unfortunately their method has a fundamental shortcoming: their algorithm is non-local in that it heavily relies on computing random walks out of all nodes in the input graph, even though in many practical applications one is interested in computing random walks only from a small subset of nodes in the graph. In this paper, we present a new algorithm that overcomes this limitation by building random walks efficiently and locally at the same time. We show that our technique is both memory and round efficient, and in particular yields an efficient parallel local clustering algorithm. Finally, we complement our theoretical analysis with experimental results showing that our algorithm is significantly more scalable than previous approaches.

It is a commonly held belief that enforcing invariance improves generalisation. Although this approach enjoys widespread popularity, it is only very recently that a rigorous theoretical demonstration of this benefit has been established. In this work we build on the function space perspective of Elesedy and Zaidi [8] to derive a strictly non-zero generalisation benefit of incorporating invariance in kernel ridge regression when the target is invariant to the action of a compact group. We study invariance enforced by feature averaging and find that generalisation is governed by a notion of effective dimension that arises from the interplay between the kernel and the group. In building towards this result, we find that the action of the group induces an orthogonal decomposition of both the reproducing kernel Hilbert space and its kernel, which may be of interest in its own right.

In lifelong learning, a model learns different tasks sequentially throughout its lifetime. State-of-the-art deep learning models, however, struggle to generalize in this setting and suffer from catastrophic forgetting of old tasks when learning new ones. While a number of approaches have been developed in an attempt to ameliorate this problem, there are no established, unified or generalized frameworks for rigorous evaluations of proposed solutions; a problem which is particularly pronounced in the domain of NLP. The few existing benchmarks are typically limited to a specific flavor of lifelong learning -- continual open-set classification -- where new classes, as opposed to tasks, are learned incrementally. Moreover, the only general lifelong learning benchmark combines a multi-label classification setup with a multi-class classification setup resulting in misleading gradients during training. We empirically demonstrate that the catastrophic forgetting observed here can be attributed to the experimental design rather than to any inherent modeling limitations. To address these issues, we propose an experimental framework for true, general lifelong learning in NLP. Using this framework, we develop a comprehensive suite of benchmarks that target different properties of lifelong learning (e.g., forgetting or intransigence); experiment with diverse facets of language learning: multi-domain, multilingual and different levels of linguistic hierarchy; and present a continuous evaluation scheme under a new metric: Area Under the Lifelong Test Curve. Our framework reveals shortcomings of prevalent memory-based solutions, demonstrating they are unable to outperform a simple experience replay baseline under the realistic lifelong learning setup.

Federated learning has emerged as an important paradigm for training machine learning models in different domains. For graph-level tasks such as graph classification, graphs can also be regarded as a special type of data samples, which can be collected and stored in separate local systems. Similar to other domains, multiple local systems, each holding a small set of graphs, may benefit from collaboratively training a powerful graph mining model, such as the popular graph neural networks (GNNs). To provide more motivation towards such endeavors, we analyze real-world graphs from different domains to confirm that they indeed share certain graph properties that are statistically significant compared with random graphs. However, we also find that different sets of graphs, even from the same domain or same dataset, are non-IID regarding both graph structures and node features. To handle this, we propose a graph clustered federated learning (GCFL) framework that dynamically finds clusters of local systems based on the gradients of GNNs, and theoretically justify that such clusters can reduce the structure and feature heterogeneity among graphs owned by the local systems. Moreover, we observe the gradients of GNNs to be rather fluctuating in GCFL which impedes high-quality clustering, and design a gradient sequence-based clustering mechanism based on dynamic time warping (GCFL+). Extensive experimental results and in-depth analysis demonstrate the effectiveness of our proposed frameworks.

The representation learning on textual graph is to generate low-dimensional embeddings for the nodes based on the individual textual features and the neighbourhood information. Recent breakthroughs on pretrained language models and graph neural networks push forward the development of corresponding techniques. The existing works mainly rely on the cascaded model architecture: the textual features of nodes are independently encoded by language models at first; the textual embeddings are aggregated by graph neural networks afterwards. However, the above architecture is limited due to the independent modeling of textual features. In this work, we propose GraphFormers, where layerwise GNN components are nested alongside the transformer blocks of language models. With the proposed architecture, the text encoding and the graph aggregation are fused into an iterative workflow, making each node's semantic accurately comprehended from the global perspective. In addition, a progressive learning strategy is introduced, where the model is successively trained on manipulated data and original data to reinforce its capability of integrating information on graph. Extensive evaluations are conducted on three large-scale benchmark datasets, where GraphFormers outperform the SOTA baselines with comparable running efficiency. The source code is released at https://github.com/microsoft/GraphFormers .

Existing methods for unsupervised domain adaptation often rely on minimizing some statistical distance between the source and target samples in the latent space. To avoid the sampling variability, class imbalance, and data-privacy concerns that often plague these methods, we instead provide a memory and computation-efficient probabilistic framework to extract class prototypes and align the target features with them. We demonstrate the general applicability of our method on a wide range of scenarios, including single-source, multi-source, class-imbalance, and source-private domain adaptation. Requiring no additional model parameters and having a moderate increase in computation over the source model alone, the proposed method achieves competitive performance with state-of-the-art methods.

Various recent proposals increase the distinguishing power of Graph Neural Networks (GNNs) by propagating features between k-tuples of vertices. The distinguishing power of these “higher-order” GNNs is known to be bounded by the k-dimensional Weisfeiler-Leman (WL) test, yet their O(n^k) memory requirements limit their applicability. Other proposals infuse GNNs with local higher-order graph structural information from the start, hereby inheriting the desirable O(n) memory requirement from GNNs at the cost of a one-time, possibly non-linear, preprocessing step. We propose local graph parameter enabled GNNs as a framework for studying the latter kind of approaches and precisely characterize their distinguishing power, in terms of a variant of the WL test, and in terms of the graph structural properties that they can take into account. Local graph parameters can be added to any GNN architecture, and are cheap to compute. In terms of expressive power, our proposal lies in the middle of GNNs and their higher-order counterparts. Further, we propose several techniques to aide in choosing the right local graph parameters. Our results connect GNNs with deep results in finite model theory and finite variable logics. Our experimental evaluation shows that adding local graph parameters often has a positive effect for a variety of GNNs, datasets and graph learning tasks.

Retrosynthesis is the process of identifying a set of reactants to synthesize a target molecule. It is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural networks have achieved encouraging results. However, the inner connections of these models are rarely discussed, and rigorous evaluations of these models are largely in need. In this paper, we propose a framework that unifies sequence- and graph-based methods as energy-based models (EBMs) with different energy functions. This unified view establishes connections and reveals the differences between models, thereby enhancing our understanding of model design. We also provide a comprehensive assessment of performance to the community. Moreover, we present a novel dual variant within the framework that performs consistent training to induce the agreement between forward- and backward-prediction. This model improves the state-of-the-art of template-free methods with or without reaction types.

We study a fundamental problem in structure-based drug design --- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods are mostly string-based or graph-based. They are limited by the lack of spatial information and thus unable to be applied to structure-based design tasks. Particularly, such models have no or little knowledge of how molecules interact with their target proteins exactly in 3D space. In this paper, we propose a 3D generative model that generates molecules given a designated 3D protein binding site. Specifically, given a binding site as the 3D context, our model estimates the probability density of atom's occurrences in 3D space --- positions that are more likely to have atoms will be assigned higher probability. To generate 3D molecules, we propose an auto-regressive sampling scheme --- atoms are sampled sequentially from the learned distribution until there is no room for new atoms. Combined with this sampling scheme, our model can generate valid and diverse molecules, which could be applicable to various structure-based molecular design tasks such as molecule sampling and linker design. Experimental results demonstrate that molecules sampled from our model exhibit high binding affinity to specific targets and good drug properties such as drug-likeness even if the model is not explicitly optimized for them.

In causal discovery, linear non-Gaussian acyclic models (LiNGAMs) have been studied extensively. While the causally sufficient case is well understood, in many real problems the observed variables are not causally related. Rather, they are generated by latent variables, such as confounders and mediators, which may themselves be causally related. Existing results on the identification of the causal structure among the latent variables often require very strong graphical assumptions. In this paper, we consider partially observed linear models with either non-Gaussian or heterogeneous errors. In that case we give two graphical conditions which are necessary for identification of the causal structure. These conditions are closely related to sparsity of the causal edges. Together with one additional condition on the coefficients, which holds generically for any graph, the two graphical conditions are also sufficient for identifiability. These new conditions can be satisfied even when there is a large number of latent variables. We demonstrate the validity of our results on synthetic data.

Clustering ensemble is one of the most important problems in ensemble learning. Though it has been extensively studied in the past decades, the existing methods often suffer from the issues like high computational complexity and the difficulty on understanding the consensus. In this paper, we study the more general soft clustering ensemble problem where each individual solution is a soft clustering. We connect it to the well-known discrete Wasserstein barycenter problem in geometry. Based on some novel geometric insights in high dimensions, we propose the sampling-based algorithms with provable quality guarantees. We also provide the systematical analysis on the consensus of our model. Finally, we conduct the experiments to evaluate our proposed algorithms.

We consider online optimization over Riemannian manifolds, where a learner attempts to minimize a sequence of time-varying loss functions defined on Riemannian manifolds. Though many Euclidean online convex optimization algorithms have been proven useful in a wide range of areas, less attention has been paid to their Riemannian counterparts. In this paper, we study Riemannian online gradient descent (R-OGD) on Hadamard manifolds for both geodesically convex and strongly geodesically convex loss functions, and Riemannian bandit algorithm (R-BAN) on Hadamard homogeneous manifolds for geodesically convex functions. We establish upper bounds on the regrets of the problem with respect to time horizon, manifold curvature, and manifold dimension. We also find a universal lower bound for the achievable regret by constructing an online convex optimization problem on Hadamard manifolds. All the obtained regret bounds match the corresponding results are provided in Euclidean spaces. Finally, some numerical experiments validate our theoretical results.

Recent work introduced deep kernel processes as an entirely kernel-based alternative to NNs (Aitchison et al. 2020). Deep kernel processes flexibly learn good top-layer representations by alternately sampling the kernel from a distribution over positive semi-definite matrices and performing nonlinear transformations. A particular deep kernel process, the deep Wishart process (DWP), is of particular interest because its prior can be made equivalent to deep Gaussian process (DGP) priors for kernels that can be expressed entirely in terms of Gram matrices. However, inference in DWPs has not yet been possible due to the lack of sufficiently flexible distributions over positive semi-definite matrices. Here, we give a novel approach to obtaining flexible distributions over positive semi-definite matrices by generalising the Bartlett decomposition of the Wishart probability density. We use this new distribution to develop an approximate posterior for the DWP that includes dependency across layers. We develop a doubly-stochastic inducing-point inference scheme for the DWP and show experimentally that inference in the DWP can improve performance over doing inference in a DGP with the equivalent prior.

In this paper, we consider an inverse problem in graph learning domain -- "given the graph representations smoothed by Graph Convolutional Network (GCN), how can we reconstruct the input graph signal?" We propose Graph Deconvolutional Network (GDN) and motivate the design of GDN via a combination of inverse filters in spectral domain and de-noising layers in wavelet domain, as the inverse operation results in a high frequency amplifier and may amplify the noise. We demonstrate the effectiveness of the proposed method on several tasks including graph feature imputation and graph structure generation.

Detection of fallen persons due to, for example, health problems, violence, or accidents, is a critical challenge. Accordingly, detection of these anomalous events is of paramount importance for a number of applications, including but not limited to CCTV surveillance, security, and health care. Given that many detection systems rely on a comprehensive dataset comprising fallen person images collected under diverse environments and in various situations is crucial. However, existing datasets are limited to only specific environmental conditions and lack diversity. To address the above challenges and help researchers develop more robust detection systems, we create a novel, large-scale dataset for the detection of fallen persons composed of fallen person images collected in various real-world scenarios, with the support of the South Korean government. Our Vision-based Fallen Person (VFP290K) dataset consists of 294,713 frames of fallen persons extracted from 178 videos, including 131 scenes in 49 locations. We empirically demonstrate the effectiveness of the features through extensive experiments analyzing the performance shift based on object detection models. In addition, we evaluate our VFP290K dataset with properly divided versions of our dataset by measuring the performance of fallen person detecting systems. We ranked first in the first round of the anomalous behavior recognition track of AI Grand Challenge 2020, South Korea, using our VFP290K dataset, which can be found here. Our achievement implies the usefulness of our dataset for research on fallen person detection, which can further extend to other applications, such as intelligent CCTV or monitoring systems. The data and more up-to-date information have been provided at our VFP290K site.

The adversarial training is a popular tool to remedy the vulnerability of deep learning models against adversarial attacks, and there is rich theoretical literature on the training loss of adversarial training algorithms. In contrast, this paper studies the algorithmic stability of a generic adversarial training algorithm, which can further help to establish an upper bound for generalization error. By figuring out the stability upper bound and lower bound, we argue that the non-differentiability issue of adversarial training causes worse algorithmic stability than their natural counterparts. To tackle this problem, we consider a noise injection method. While the non-differentiability problem seriously affects the stability of adversarial training, injecting noise enables the training trajectory to avoid the occurrence of non-differentiability with dominating probability, hence enhancing the stability performance of adversarial training. Our analysis also studies the relation between the algorithm stability and numerical approximation error of adversarial attacks.

Gaussian Processes (GPs) define distributions over functions and their generalization capabilities depend heavily on the choice of kernels. In this paper, we propose a novel structure-aware random Fourier (SRF) kernel for GPs that brings several benefits when modeling graph-structured data. First, SRF kernel is defined with a spectral distribution based on the Fourier duality given by the Bochner's theorem, transforming the kernel learning problem to a distribution inference problem. Second, SRF kernel admits a random Fourier feature formulation that makes the kernel scalable for optimization. Third, SRF kernel enables to leverage geometric structures by taking subgraphs as inputs. To effectively optimize GPs with SRF kernel, we develop a variational EM algorithm, which alternates between an inference procedure (E-step) and a learning procedure (M-step). Experimental results on five real-world datasets show that our model can achieve state-of-the-art performance in two typical graph learning tasks, i.e., object classification and link prediction.

I consider the setting where reviewers offer very noisy scores for a number of items for the selection of high-quality ones (e.g., peer review of large conference proceedings) whereas the owner of these items knows the true underlying scores but prefers not to provide this information. To address this withholding of information, in this paper, I introduce the Isotonic Mechanism, a simple and efficient approach to improving on the imprecise raw scores by leveraging certain information that the owner is incentivized to provide. This mechanism takes as input the ranking of the items from best to worst provided by the owner, in addition to the raw scores provided by the reviewers. It reports adjusted scores for the items by solving a convex optimization problem. Under certain conditions, I show that the owner's optimal strategy is to honestly report the true ranking of the items to her best knowledge in order to maximize the expected utility. Moreover, I prove that the adjusted scores provided by this owner-assisted mechanism are indeed significantly more accurate than the raw scores provided by the reviewers. This paper concludes with several extensions of the Isotonic Mechanism and some refinements of the mechanism for practical considerations.