ICML 2021 论文列表

Normalization is known to help the optimization of deep neural networks. Curiously, different architectures require specialized normalization methods. In this paper, we study what normalization is effective for Graph Neural Networks (GNNs). First, we adapt and evaluate the existing methods from other domains to GNNs. Faster convergence is achieved with InstanceNorm compared to BatchNorm and LayerNorm. We provide an explanation by showing that InstanceNorm serves as a preconditioner for GNNs, but such preconditioning effect is weaker with BatchNorm due to the heavy batch noise in graph datasets. Second, we show that the shift operation in InstanceNorm results in an expressiveness degradation of GNNs for highly regular graphs. We address this issue by proposing GraphNorm with a learnable shift. Empirically, GNNs with GraphNorm converge faster compared to GNNs using other normalization. GraphNorm also improves the generalization of GNNs, achieving better performance on graph classification benchmarks.

We consider the problem of molecular graph generation using deep models. While graphs are discrete, most existing methods use continuous latent variables, resulting in inaccurate modeling of discrete graph structures. In this work, we propose GraphDF, a novel discrete latent variable model for molecular graph generation based on normalizing flow methods. GraphDF uses invertible modulo shift transforms to map discrete latent variables to graph nodes and edges. We show that the use of discrete latent variables reduces computational costs and eliminates the negative effect of dequantization. Comprehensive experimental results show that GraphDF outperforms prior methods on random generation, property optimization, and constrained optimization tasks.

We introduce the Graph Mixture Density Networks, a new family of machine learning models that can fit multimodal output distributions conditioned on graphs of arbitrary topology. By combining ideas from mixture models and graph representation learning, we address a broader class of challenging conditional density estimation problems that rely on structured data. In this respect, we evaluate our method on a new benchmark application that leverages random graphs for stochastic epidemic simulations. We show a significant improvement in the likelihood of epidemic outcomes when taking into account both multimodality and structure. The empirical analysis is complemented by two real-world regression tasks showing the effectiveness of our approach in modeling the output prediction uncertainty. Graph Mixture Density Networks open appealing research opportunities in the study of structure-dependent phenomena that exhibit non-trivial conditional output distributions.

Recently there has been increased interest in semi-supervised classification in the presence of graphical information. A new class of learning models has emerged that relies, at its most basic level, on classifying the data after first applying a graph convolution. To understand the merits of this approach, we study the classification of a mixture of Gaussians, where the data corresponds to the node attributes of a stochastic block model. We show that graph convolution extends the regime in which the data is linearly separable by a factor of roughly $1/\sqrt{D}$, where $D$ is the expected degree of a node, as compared to the mixture model data on its own. Furthermore, we find that the linear classifier obtained by minimizing the cross-entropy loss after the graph convolution generalizes to out-of-distribution data where the unseen data can have different intra- and inter-class edge probabilities from the training data.

Recently, denoising diffusion probabilistic models and generative score matching have shown high potential in modelling complex data distributions while stochastic calculus has provided a unified point of view on these techniques allowing for flexible inference schemes. In this paper we introduce Grad-TTS, a novel text-to-speech model with score-based decoder producing mel-spectrograms by gradually transforming noise predicted by encoder and aligned with text input by means of Monotonic Alignment Search. The framework of stochastic differential equations helps us to generalize conventional diffusion probabilistic models to the case of reconstructing data from noise with different parameters and allows to make this reconstruction flexible by explicitly controlling trade-off between sound quality and inference speed. Subjective human evaluation shows that Grad-TTS is competitive with state-of-the-art text-to-speech approaches in terms of Mean Opinion Score.

Goal-conditioned reinforcement learning endows an agent with a large variety of skills, but it often struggles to solve tasks that require more temporally extended reasoning. In this work, we propose to incorporate imagined subgoals into policy learning to facilitate learning of complex tasks. Imagined subgoals are predicted by a separate high-level policy, which is trained simultaneously with the policy and its critic. This high-level policy predicts intermediate states halfway to the goal using the value function as a reachability metric. We don’t require the policy to reach these subgoals explicitly. Instead, we use them to define a prior policy, and incorporate this prior into a KL-constrained policy iteration scheme to speed up and regularize learning. Imagined subgoals are used during policy learning, but not during test time, where we only apply the learned policy. We evaluate our approach on complex robotic navigation and manipulation tasks and show that it outperforms existing methods by a large margin.

The threat of adversarial examples has motivated work on training certifiably robust neural networks to facilitate efficient verification of local robustness at inference time. We formalize a notion of global robustness, which captures the operational properties of on-line local robustness certification while yielding a natural learning objective for robust training. We show that widely-used architectures can be easily adapted to this objective by incorporating efficient global Lipschitz bounds into the network, yielding certifiably-robust models by construction that achieve state-of-the-art verifiable accuracy. Notably, this approach requires significantly less time and memory than recent certifiable training methods, and leads to negligible costs when certifying points on-line; for example, our evaluation shows that it is possible to train a large robust Tiny-Imagenet model in a matter of hours. Our models effectively leverage inexpensive global Lipschitz bounds for real-time certification, despite prior suggestions that tighter local bounds are needed for good performance; we posit this is possible because our models are specifically trained to achieve tighter global bounds. Namely, we prove that the maximum achievable verifiable accuracy for a given dataset is not improved by using a local bound.

We consider the optimal approximate posterior over the top-layer weights in a Bayesian neural network for regression, and show that it exhibits strong dependencies on the lower-layer weights. We adapt this result to develop a correlated approximate posterior over the weights at all layers in a Bayesian neural network. We extend this approach to deep Gaussian processes, unifying inference in the two model classes. Our approximate posterior uses learned "global” inducing points, which are defined only at the input layer and propagated through the network to obtain inducing inputs at subsequent layers. By contrast, standard, "local”, inducing point methods from the deep Gaussian process literature optimise a separate set of inducing inputs at every layer, and thus do not model correlations across layers. Our method gives state-of-the-art performance for a variational Bayesian method, without data augmentation or tempering, on CIFAR-10 of 86.7%, which is comparable to SGMCMC without tempering but with data augmentation (88% in Wenzel et al. 2020).

Understanding the fundamental mechanism behind the success of deep neural networks is one of the key challenges in the modern machine learning literature. Despite numerous attempts, a solid theoretical analysis is yet to be developed. In this paper, we develop a novel unified framework to reveal a hidden regularization mechanism through the lens of convex optimization. We first show that the training of multiple three-layer ReLU sub-networks with weight decay regularization can be equivalently cast as a convex optimization problem in a higher dimensional space, where sparsity is enforced via a group $\ell_1$-norm regularization. Consequently, ReLU networks can be interpreted as high dimensional feature selection methods. More importantly, we then prove that the equivalent convex problem can be globally optimized by a standard convex optimization solver with a polynomial-time complexity with respect to the number of samples and data dimension when the width of the network is fixed. Finally, we numerically validate our theoretical results via experiments involving both synthetic and real datasets.

Recent years have witnessed the success of multi-agent reinforcement learning, which has motivated new research directions for mean-field control (MFC) and mean-field game (MFG), as the multi-agent system can be well approximated by a mean-field problem when the number of agents grows to be very large. In this paper, we study the policy gradient (PG) method for the linear-quadratic mean-field control and game, where we assume each agent has identical linear state transitions and quadratic cost functions. While most recent works on policy gradient for MFC and MFG are based on discrete-time models, we focus on a continuous-time model where some of our analyzing techniques could be valuable to the interested readers. For both the MFC and the MFG, we provide PG update and show that it converges to the optimal solution at a linear rate, which is verified by a synthetic simulation. For the MFG, we also provide sufficient conditions for the existence and uniqueness of the Nash equilibrium.

We study how permutation symmetries in overparameterized multi-layer neural networks generate ‘symmetry-induced’ critical points. Assuming a network with $ L $ layers of minimal widths $ r_1^*, \ldots, r_{L-1}^* $ reaches a zero-loss minimum at $ r_1^*! \cdots r_{L-1}^*! $ isolated points that are permutations of one another, we show that adding one extra neuron to each layer is sufficient to connect all these previously discrete minima into a single manifold. For a two-layer overparameterized network of width $ r^*+ h =: m $ we explicitly describe the manifold of global minima: it consists of $ T(r^*, m) $ affine subspaces of dimension at least $ h $ that are connected to one another. For a network of width $m$, we identify the number $G(r,m)$ of affine subspaces containing only symmetry-induced critical points that are related to the critical points of a smaller network of width $r

For Bayesian learning, given likelihood function and Gaussian prior, the elliptical slice sampler, introduced by Murray, Adams and MacKay 2010, provides a tool for the construction of a Markov chain for approximate sampling of the underlying posterior distribution. Besides of its wide applicability and simplicity its main feature is that no tuning is necessary. Under weak regularity assumptions on the posterior density we show that the corresponding Markov chain is geometrically ergodic and therefore yield qualitative convergence guarantees. We illustrate our result for Gaussian posteriors as they appear in Gaussian process regression in a fully Gaussian scenario, which for example is exhibited in Gaussian process regression, as well as in a setting of a multi-modal distribution. Remarkably, our numerical experiments indicate a dimension-independent performance of elliptical slice sampling even in situations where our ergodicity result does not apply.

Evaluating the quality of learned representations without relying on a downstream task remains one of the challenges in representation learning. In this work, we present Geometric Component Analysis (GeomCA) algorithm that evaluates representation spaces based on their geometric and topological properties. GeomCA can be applied to representations of any dimension, independently of the model that generated them. We demonstrate its applicability by analyzing representations obtained from a variety of scenarios, such as contrastive learning models, generative models and supervised learning models.

Transformers have been successful for many natural language processing tasks. However, applying transformers to the video domain for tasks such as long-term video generation and scene understanding has remained elusive due to the high computational complexity and the lack of natural tokenization. In this paper, we propose the ObjectCentric Video Transformer (OCVT) which utilizes an object-centric approach for decomposing scenes into tokens suitable for use in a generative video transformer. By factoring the video into objects, our fully unsupervised model is able to learn complex spatio-temporal dynamics of multiple interacting objects in a scene and generate future frames of the video. Our model is also significantly more memory-efficient than pixel-based models and thus able to train on videos of length up to 70 frames with a single 48GB GPU. We compare our model with previous RNN-based approaches as well as other possible video transformer baselines. We demonstrate OCVT performs well when compared to baselines in generating future frames. OCVT also develops useful representations for video reasoning, achieving start-of-the-art performance on the CATER task.

Recently, particle-based variational inference (ParVI) methods have gained interest because they can avoid arbitrary parametric assumptions that are common in variational inference. However, many ParVI approaches do not allow arbitrary sampling from the posterior, and the few that do allow such sampling suffer from suboptimality. This work proposes a new method for learning to approximately sample from the posterior distribution. We construct a neural sampler that is trained with the functional gradient of the KL-divergence between the empirical sampling distribution and the target distribution, assuming the gradient resides within a reproducing kernel Hilbert space. Our generative ParVI (GPVI) approach maintains the asymptotic performance of ParVI methods while offering the flexibility of a generative sampler. Through carefully constructed experiments, we show that GPVI outperforms previous generative ParVI methods such as amortized SVGD, and is competitive with ParVI as well as gold-standard approaches like Hamiltonian Monte Carlo for fitting both exactly known and intractable target distributions.

This paper presents {\em Gem}, a model-agnostic approach for providing interpretable explanations for any GNNs on various graph learning tasks. Specifically, we formulate the problem of providing explanations for the decisions of GNNs as a causal learning task. Then we train a causal explanation model equipped with a loss function based on Granger causality. Different from existing explainers for GNNs, {\em Gem} explains GNNs on graph-structured data from a causal perspective. It has better generalization ability as it has no requirements on the internal structure of the GNNs or prior knowledge on the graph learning tasks. In addition, {\em Gem}, once trained, can be used to explain the target GNN very quickly. Our theoretical analysis shows that several recent explainers fall into a unified framework of {\em additive feature attribution methods}. Experimental results on synthetic and real-world datasets show that {\em Gem} achieves a relative increase of the explanation accuracy by up to $30%$ and speeds up the explanation process by up to $110\times$ as compared to its state-of-the-art alternatives.

We introduce the GANsformer, a novel and efficient type of transformer, and explore it for the task of visual generative modeling. The network employs a bipartite structure that enables long-range interactions across the image, while maintaining computation of linear efficiency, that can readily scale to high-resolution synthesis. It iteratively propagates information from a set of latent variables to the evolving visual features and vice versa, to support the refinement of each in light of the other and encourage the emergence of compositional representations of objects and scenes. In contrast to the classic transformer architecture, it utilizes multiplicative integration that allows flexible region-based modulation, and can thus be seen as a generalization of the successful StyleGAN network. We demonstrate the model’s strength and robustness through a careful evaluation over a range of datasets, from simulated multi-object environments to rich real-world indoor and outdoor scenes, showing it achieves state-of-the-art results in terms of image quality and diversity, while enjoying fast learning and better data-efficiency. Further qualitative and quantitative experiments offer us an insight into the model’s inner workings, revealing improved interpretability and stronger disentanglement, and illustrating the benefits and efficacy of our approach. An implementation of the model is available at https://github.com/dorarad/gansformer.

In this paper, we present a novel generative adversarial network (GAN) that can describe Markovian temporal dynamics. To generate stochastic sequential data, we introduce a novel stochastic differential equation-based conditional generator and spatial-temporal constrained discriminator networks. To stabilize the learning dynamics of the min-max type of the GAN objective function, we propose well-posed constraint terms for both networks. We also propose a novel conditional Markov Wasserstein distance to induce a pathwise Wasserstein distance. The experimental results demonstrate that our method outperforms state-of-the-art methods using several different types of data.

Efficient low-variance gradient estimation enabled by the reparameterization trick (RT) has been essential to the success of variational autoencoders. Doubly-reparameterized gradients (DReGs) improve on the RT for multi-sample variational bounds by applying reparameterization a second time for an additional reduction in variance. Here, we develop two generalizations of the DReGs estimator and show that they can be used to train conditional and hierarchical VAEs on image modelling tasks more effectively. We first extend the estimator to hierarchical models with several stochastic layers by showing how to treat additional score function terms due to the hierarchical variational posterior. We then generalize DReGs to score functions of arbitrary distributions instead of just those of the sampling distribution, which makes the estimator applicable to the parameters of the prior in addition to those of the posterior.