The exponential-family random graph models (ERGMs) have emerged as an important framework for modeling social and other networks. ERGMs for valued networks are less well-studied than their unvalued counterparts, and pose particular computational challenges. Networks with edge values on the non-negative integers (count-valued networks) are an important such case, with applications ranging from migration and trade flow data to data on frequency of interactions and encounters. Here, we propose an efficient maximum pseudo-likelihood estimation (MPLE) scheme for count-valued ERGMs, and compare its performance with existing Contrastive Divergence (CD) and Monte Carlo Maximum Likelihood Estimation (MCMLE) approaches via a simulation study based on migration flow networks in two U.S states. Our results suggest that edge value variance is a key factor in method performance, with high-variance edges posing a particular challenge for CD. MCMLE can work well but requires careful seeding in the high-variance case, and the MPLE itself performs well when edge variance is high.
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We study the problem of learning in the stochastic shortest path (SSP) setting, where an agent seeks to minimize the expected cost accumulated before reaching a goal state. We design a novel model-based algorithm EB-SSP that carefully skews the empirical transitions and perturbs the empirical costs with an exploration bonus to guarantee both optimism and convergence of the associated value iteration scheme. We prove that EB-SSP achieves the minimax regret rate $\widetilde{O}(B_{\star} \sqrt{S A K})$, where $K$ is the number of episodes, $S$ is the number of states, $A$ is the number of actions and $B_{\star}$ bounds the expected cumulative cost of the optimal policy from any state, thus closing the gap with the lower bound. Interestingly, EB-SSP obtains this result while being parameter-free, i.e., it does not require any prior knowledge of $B_{\star}$, nor of $T_{\star}$ which bounds the expected time-to-goal of the optimal policy from any state. Furthermore, we illustrate various cases (e.g., positive costs, or general costs when an order-accurate estimate of $T_{\star}$ is available) where the regret only contains a logarithmic dependence on $T_{\star}$, thus yielding the first horizon-free regret bound beyond the finite-horizon MDP setting.
Despite the recent success of graph neural networks (GNN), common architectures often exhibit significant limitations, including sensitivity to oversmoothing, long-range dependencies, and spurious edges, e.g., as can occur as a result of graph heterophily or adversarial attacks. To at least partially address these issues within a simple transparent framework, we consider a new family of GNN layers designed to mimic and integrate the update rules of two classical iterative algorithms, namely, proximal gradient descent and iterative reweighted least squares (IRLS). The former defines an extensible base GNN architecture that is immune to oversmoothing while nonetheless capturing long-range dependencies by allowing arbitrary propagation steps. In contrast, the latter produces a novel attention mechanism that is explicitly anchored to an underlying end-toend energy function, contributing stability with respect to edge uncertainty. When combined we obtain an extremely simple yet robust model that we evaluate across disparate scenarios including standardized benchmarks, adversarially-perturbated graphs, graphs with heterophily, and graphs involving long-range dependencies. In doing so, we compare against SOTA GNN approaches that have been explicitly designed for the respective task, achieving competitive or superior node classification accuracy.
This paper studies task adaptive pre-trained model selection, an \emph{underexplored} problem of assessing pre-trained models so that models suitable for the task can be selected from the model zoo without fine-tuning. A pilot work~\cite{nguyen_leep:_2020} addressed the problem in transferring supervised pre-trained models to classification tasks, but it cannot handle emerging unsupervised pre-trained models or regression tasks. In pursuit of a practical assessment method, we propose to estimate the maximum evidence (marginalized likelihood) of labels given features extracted by pre-trained models. The maximum evidence is \emph{less prone to over-fitting} than the likelihood, and its \emph{expensive computation can be dramatically reduced} by our carefully designed algorithm. The Logarithm of Maximum Evidence (LogME) can be used to assess pre-trained models for transfer learning: a pre-trained model with high LogME is likely to have good transfer performance. LogME is fast, accurate, and general, characterizing it as \emph{the first practical assessment method for transfer learning}. Compared to brute-force fine-tuning, LogME brings over $3000\times$ speedup in wall-clock time. It outperforms prior methods by a large margin in their setting and is applicable to new settings that prior methods cannot deal with. It is general enough to diverse pre-trained models (supervised pre-trained and unsupervised pre-trained), downstream tasks (classification and regression), and modalities (vision and language). Code is at \url{//github.com/thuml/LogME}.
In order to overcome the expressive limitations of graph neural networks (GNNs), we propose the first method that exploits vector flows over graphs to develop globally consistent directional and asymmetric aggregation functions. We show that our directional graph networks (DGNs) generalize convolutional neural networks (CNNs) when applied on a grid. Whereas recent theoretical works focus on understanding local neighbourhoods, local structures and local isomorphism with no global information flow, our novel theoretical framework allows directional convolutional kernels in any graph. First, by defining a vector field in the graph, we develop a method of applying directional derivatives and smoothing by projecting node-specific messages into the field. Then we propose the use of the Laplacian eigenvectors as such vector field, and we show that the method generalizes CNNs on an n-dimensional grid, and is provably more discriminative than standard GNNs regarding the Weisfeiler-Lehman 1-WL test. Finally, we bring the power of CNN data augmentation to graphs by providing a means of doing reflection, rotation and distortion on the underlying directional field. We evaluate our method on different standard benchmarks and see a relative error reduction of 8\% on the CIFAR10 graph dataset and 11% to 32% on the molecular ZINC dataset. An important outcome of this work is that it enables to translate any physical or biological problems with intrinsic directional axes into a graph network formalism with an embedded directional field.
Perturbations targeting the graph structure have proven to be extremely effective in reducing the performance of Graph Neural Networks (GNNs), and traditional defenses such as adversarial training do not seem to be able to improve robustness. This work is motivated by the observation that adversarially injected edges effectively can be viewed as additional samples to a node's neighborhood aggregation function, which results in distorted aggregations accumulating over the layers. Conventional GNN aggregation functions, such as a sum or mean, can be distorted arbitrarily by a single outlier. We propose a robust aggregation function motivated by the field of robust statistics. Our approach exhibits the largest possible breakdown point of 0.5, which means that the bias of the aggregation is bounded as long as the fraction of adversarial edges of a node is less than 50\%. Our novel aggregation function, Soft Medoid, is a fully differentiable generalization of the Medoid and therefore lends itself well for end-to-end deep learning. Equipping a GNN with our aggregation improves the robustness with respect to structure perturbations on Cora ML by a factor of 3 (and 5.5 on Citeseer) and by a factor of 8 for low-degree nodes.
Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing their chemical properties in the meantime. Inspired by the recent progress in deep generative models, in this paper we propose a flow-based autoregressive model for graph generation called GraphAF. GraphAF combines the advantages of both autoregressive and flow-based approaches and enjoys: (1) high model flexibility for data density estimation; (2) efficient parallel computation for training; (3) an iterative sampling process, which allows leveraging chemical domain knowledge for valency checking. Experimental results show that GraphAF is able to generate 68% chemically valid molecules even without chemical knowledge rules and 100% valid molecules with chemical rules. The training process of GraphAF is two times faster than the existing state-of-the-art approach GCPN. After fine-tuning the model for goal-directed property optimization with reinforcement learning, GraphAF achieves state-of-the-art performance on both chemical property optimization and constrained property optimization.
We consider the exploration-exploitation trade-off in reinforcement learning and we show that an agent imbued with a risk-seeking utility function is able to explore efficiently, as measured by regret. The parameter that controls how risk-seeking the agent is can be optimized exactly, or annealed according to a schedule. We call the resulting algorithm K-learning and show that the corresponding K-values are optimistic for the expected Q-values at each state-action pair. The K-values induce a natural Boltzmann exploration policy for which the `temperature' parameter is equal to the risk-seeking parameter. This policy achieves an expected regret bound of $\tilde O(L^{3/2} \sqrt{S A T})$, where $L$ is the time horizon, $S$ is the number of states, $A$ is the number of actions, and $T$ is the total number of elapsed time-steps. This bound is only a factor of $L$ larger than the established lower bound. K-learning can be interpreted as mirror descent in the policy space, and it is similar to other well-known methods in the literature, including Q-learning, soft-Q-learning, and maximum entropy policy gradient, and is closely related to optimism and count based exploration methods. K-learning is simple to implement, as it only requires adding a bonus to the reward at each state-action and then solving a Bellman equation. We conclude with a numerical example demonstrating that K-learning is competitive with other state-of-the-art algorithms in practice.
In this work, we consider the distributed optimization of non-smooth convex functions using a network of computing units. We investigate this problem under two regularity assumptions: (1) the Lipschitz continuity of the global objective function, and (2) the Lipschitz continuity of local individual functions. Under the local regularity assumption, we provide the first optimal first-order decentralized algorithm called multi-step primal-dual (MSPD) and its corresponding optimal convergence rate. A notable aspect of this result is that, for non-smooth functions, while the dominant term of the error is in $O(1/\sqrt{t})$, the structure of the communication network only impacts a second-order term in $O(1/t)$, where $t$ is time. In other words, the error due to limits in communication resources decreases at a fast rate even in the case of non-strongly-convex objective functions. Under the global regularity assumption, we provide a simple yet efficient algorithm called distributed randomized smoothing (DRS) based on a local smoothing of the objective function, and show that DRS is within a $d^{1/4}$ multiplicative factor of the optimal convergence rate, where $d$ is the underlying dimension.
We consider the task of learning the parameters of a {\em single} component of a mixture model, for the case when we are given {\em side information} about that component, we call this the "search problem" in mixture models. We would like to solve this with computational and sample complexity lower than solving the overall original problem, where one learns parameters of all components. Our main contributions are the development of a simple but general model for the notion of side information, and a corresponding simple matrix-based algorithm for solving the search problem in this general setting. We then specialize this model and algorithm to four common scenarios: Gaussian mixture models, LDA topic models, subspace clustering, and mixed linear regression. For each one of these we show that if (and only if) the side information is informative, we obtain parameter estimates with greater accuracy, and also improved computation complexity than existing moment based mixture model algorithms (e.g. tensor methods). We also illustrate several natural ways one can obtain such side information, for specific problem instances. Our experiments on real data sets (NY Times, Yelp, BSDS500) further demonstrate the practicality of our algorithms showing significant improvement in runtime and accuracy.
Detecting objects and estimating their pose remains as one of the major challenges of the computer vision research community. There exists a compromise between localizing the objects and estimating their viewpoints. The detector ideally needs to be view-invariant, while the pose estimation process should be able to generalize towards the category-level. This work is an exploration of using deep learning models for solving both problems simultaneously. For doing so, we propose three novel deep learning architectures, which are able to perform a joint detection and pose estimation, where we gradually decouple the two tasks. We also investigate whether the pose estimation problem should be solved as a classification or regression problem, being this still an open question in the computer vision community. We detail a comparative analysis of all our solutions and the methods that currently define the state of the art for this problem. We use PASCAL3D+ and ObjectNet3D datasets to present the thorough experimental evaluation and main results. With the proposed models we achieve the state-of-the-art performance in both datasets.
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