Markov Chain Monte Carlo (MCMC) methods are a powerful tool for computation with complex probability distributions. However the performance of such methods is critically dependant on properly tuned parameters, most of which are difficult if not impossible to know a priori for a given target distribution. Adaptive MCMC methods aim to address this by allowing the parameters to be updated during sampling based on previous samples from the chain at the expense of requiring a new theoretical analysis to ensure convergence. In this work we extend the convergence theory of adaptive MCMC methods to a new class of methods built on a powerful class of parametric density estimators known as normalizing flows. In particular, we consider an independent Metropolis-Hastings sampler where the proposal distribution is represented by a normalizing flow whose parameters are updated using stochastic gradient descent. We explore the practical performance of this procedure on both synthetic settings and in the analysis of a physical field system and compare it against both adaptive and non-adaptive MCMC methods.
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We introduce an adaptive element-based domain decomposition (DD) method for solving saddle point problems defined as a block two by two matrix. The algorithm does not require any knowledge of the constrained space. We assume that all sub matrices are sparse and that the diagonal blocks are spectrally equivalent to a sum of positive semi definite matrices. The latter assumption enables the design of adaptive coarse space for DD methods that extends the GenEO theory to saddle point problems. Numerical results on three dimensional elasticity problems for steel-rubber structures discretized by a finite element with continuous pressure are shown for up to one billion degrees of freedom.
Policy gradient (PG) methods are popular reinforcement learning (RL) methods where a baseline is often applied to reduce the variance of gradient estimates. In multi-agent RL (MARL), although the PG theorem can be naturally extended, the effectiveness of multi-agent PG (MAPG) methods degrades as the variance of gradient estimates increases rapidly with the number of agents. In this paper, we offer a rigorous analysis of MAPG methods by, firstly, quantifying the contributions of the number of agents and agents' explorations to the variance of MAPG estimators. Based on this analysis, we derive the optimal baseline (OB) that achieves the minimal variance. In comparison to the OB, we measure the excess variance of existing MARL algorithms such as vanilla MAPG and COMA. Considering using deep neural networks, we also propose a surrogate version of OB, which can be seamlessly plugged into any existing PG methods in MARL. On benchmarks of Multi-Agent MuJoCo and StarCraft challenges, our OB technique effectively stabilises training and improves the performance of multi-agent PPO and COMA algorithms by a significant margin.
We study how neural networks trained by gradient descent extrapolate, i.e., what they learn outside the support of the training distribution. Previous works report mixed empirical results when extrapolating with neural networks: while feedforward neural networks, a.k.a. multilayer perceptrons (MLPs), do not extrapolate well in certain simple tasks, Graph Neural Networks (GNNs), a structured network with MLP modules, have shown some success in more complex tasks. Working towards a theoretical explanation, we identify conditions under which MLPs and GNNs extrapolate well. First, we quantify the observation that ReLU MLPs quickly converge to linear functions along any direction from the origin, which implies that ReLU MLPs do not extrapolate most nonlinear functions. But, they can provably learn a linear target function when the training distribution is sufficiently diverse. Second, in connection to analyzing the successes and limitations of GNNs, these results suggest a hypothesis for which we provide theoretical and empirical evidence: the success of GNNs in extrapolating algorithmic tasks to new data (e.g., larger graphs or edge weights) relies on encoding task-specific non-linearities in the architecture or features. Our theoretical analysis builds on a connection of over-parameterized networks to the neural tangent kernel. Empirically, our theory holds across different training settings.
Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.
Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the actual task the GNN is solving. In absence of reliable domain expertise, one might resort to inferring the latent graph structure, which is often difficult due to the vast search space of possible graphs. Here we introduce Pointer Graph Networks (PGNs) which augment sets or graphs with additional inferred edges for improved model expressivity. PGNs allow each node to dynamically point to another node, followed by message passing over these pointers. The sparsity of this adaptable graph structure makes learning tractable while still being sufficiently expressive to simulate complex algorithms. Critically, the pointing mechanism is directly supervised to model long-term sequences of operations on classical data structures, incorporating useful structural inductive biases from theoretical computer science. Qualitatively, we demonstrate that PGNs can learn parallelisable variants of pointer-based data structures, namely disjoint set unions and link/cut trees. PGNs generalise out-of-distribution to 5x larger test inputs on dynamic graph connectivity tasks, outperforming unrestricted GNNs and Deep Sets.
In this paper, from a theoretical perspective, we study how powerful graph neural networks (GNNs) can be for learning approximation algorithms for combinatorial problems. To this end, we first establish a new class of GNNs that can solve strictly a wider variety of problems than existing GNNs. Then, we bridge the gap between GNN theory and the theory of distributed local algorithms to theoretically demonstrate that the most powerful GNN can learn approximation algorithms for the minimum dominating set problem and the minimum vertex cover problem with some approximation ratios and that no GNN can perform better than with these ratios. This paper is the first to elucidate approximation ratios of GNNs for combinatorial problems. Furthermore, we prove that adding coloring or weak-coloring to each node feature improves these approximation ratios. This indicates that preprocessing and feature engineering theoretically strengthen model capabilities.
This paper addresses the problem of formally verifying desirable properties of neural networks, i.e., obtaining provable guarantees that neural networks satisfy specifications relating their inputs and outputs (robustness to bounded norm adversarial perturbations, for example). Most previous work on this topic was limited in its applicability by the size of the network, network architecture and the complexity of properties to be verified. In contrast, our framework applies to a general class of activation functions and specifications on neural network inputs and outputs. We formulate verification as an optimization problem (seeking to find the largest violation of the specification) and solve a Lagrangian relaxation of the optimization problem to obtain an upper bound on the worst case violation of the specification being verified. Our approach is anytime i.e. it can be stopped at any time and a valid bound on the maximum violation can be obtained. We develop specialized verification algorithms with provable tightness guarantees under special assumptions and demonstrate the practical significance of our general verification approach on a variety of verification tasks.
This paper addresses the problem of viewpoint estimation of an object in a given image. It presents five key insights that should be taken into consideration when designing a CNN that solves the problem. Based on these insights, the paper proposes a network in which (i) The architecture jointly solves detection, classification, and viewpoint estimation. (ii) New types of data are added and trained on. (iii) A novel loss function, which takes into account both the geometry of the problem and the new types of data, is propose. Our network improves the state-of-the-art results for this problem by 9.8%.
While Generative Adversarial Networks (GANs) have empirically produced impressive results on learning complex real-world distributions, recent work has shown that they suffer from lack of diversity or mode collapse. The theoretical work of Arora et al.~\cite{AroraGeLiMaZh17} suggests a dilemma about GANs' statistical properties: powerful discriminators cause overfitting, whereas weak discriminators cannot detect mode collapse. In contrast, we show in this paper that GANs can in principle learn distributions in Wasserstein distance (or KL-divergence in many cases) with polynomial sample complexity, if the discriminator class has strong distinguishing power against the particular generator class (instead of against all possible generators). For various generator classes such as mixture of Gaussians, exponential families, and invertible neural networks generators, we design corresponding discriminators (which are often neural nets of specific architectures) such that the Integral Probability Metric (IPM) induced by the discriminators can provably approximate the Wasserstein distance and/or KL-divergence. This implies that if the training is successful, then the learned distribution is close to the true distribution in Wasserstein distance or KL divergence, and thus cannot drop modes. Our preliminary experiments show that on synthetic datasets the test IPM is well correlated with KL divergence, indicating that the lack of diversity may be caused by the sub-optimality in optimization instead of statistical inefficiency.
Methods that align distributions by minimizing an adversarial distance between them have recently achieved impressive results. However, these approaches are difficult to optimize with gradient descent and they often do not converge well without careful hyperparameter tuning and proper initialization. We investigate whether turning the adversarial min-max problem into an optimization problem by replacing the maximization part with its dual improves the quality of the resulting alignment and explore its connections to Maximum Mean Discrepancy. Our empirical results suggest that using the dual formulation for the restricted family of linear discriminators results in a more stable convergence to a desirable solution when compared with the performance of a primal min-max GAN-like objective and an MMD objective under the same restrictions. We test our hypothesis on the problem of aligning two synthetic point clouds on a plane and on a real-image domain adaptation problem on digits. In both cases, the dual formulation yields an iterative procedure that gives more stable and monotonic improvement over time.
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