No Arabic abstract
Learning graph generative models is a challenging task for deep learning and has wide applicability to a range of domains like chemistry, biology and social science. However current deep neural methods suffer from limited scalability: for a graph with $n$ nodes and $m$ edges, existing deep neural methods require $Omega(n^2)$ complexity by building up the adjacency matrix. On the other hand, many real world graphs are actually sparse in the sense that $mll n^2$. Based on this, we develop a novel autoregressive model, named BiGG, that utilizes this sparsity to avoid generating the full adjacency matrix, and importantly reduces the graph generation time complexity to $O((n + m)log n)$. Furthermore, during training this autoregressive model can be parallelized with $O(log n)$ synchronization stages, which makes it much more efficient than other autoregressive models that require $Omega(n)$. Experiments on several benchmarks show that the proposed approach not only scales to orders of magnitude larger graphs than previously possible with deep autoregressive graph generative models, but also yields better graph generation quality.
Graphs are ubiquitous real-world data structures, and generative models that approximate distributions over graphs and derive new samples from them have significant importance. Among the known challenges in graph generation tasks, scalability handling of large graphs and datasets is one of the most important for practical applications. Recently, an increasing number of graph generative models have been proposed and have demonstrated impressive results. However, scalability is still an unresolved problem due to the complex generation process or difficulty in training parallelization. In this paper, we first define scalability from three different perspectives: number of nodes, data, and node/edge labels. Then, we propose GRAM, a generative model for graphs that is scalable in all three contexts, especially in training. We aim to achieve scalability by employing a novel graph attention mechanism, formulating the likelihood of graphs in a simple and general manner. Also, we apply two techniques to reduce computational complexity. Furthermore, we construct a unified and non-domain-specific evaluation metric in node/edge-labeled graph generation tasks by combining a graph kernel and Maximum Mean Discrepancy. Our experiments on synthetic and real-world graphs demonstrated the scalability of our models and their superior performance compared with baseline methods.
Population synthesis is concerned with the generation of synthetic yet realistic representations of populations. It is a fundamental problem in the modeling of transport where the synthetic populations of micro-agents represent a key input to most agent-based models. In this paper, a new methodological framework for how to grow pools of micro-agents is presented. The model framework adopts a deep generative modeling approach from machine learning based on a Variational Autoencoder (VAE). Compared to the previous population synthesis approaches, including Iterative Proportional Fitting (IPF), Gibbs sampling and traditional generative models such as Bayesian Networks or Hidden Markov Models, the proposed method allows fitting the full joint distribution for high dimensions. The proposed methodology is compared with a conventional Gibbs sampler and a Bayesian Network by using a large-scale Danish trip diary. It is shown that, while these two methods outperform the VAE in the low-dimensional case, they both suffer from scalability issues when the number of modeled attributes increases. It is also shown that the Gibbs sampler essentially replicates the agents from the original sample when the required conditional distributions are estimated as frequency tables. In contrast, the VAE allows addressing the problem of sampling zeros by generating agents that are virtually different from those in the original data but have similar statistical properties. The presented approach can support agent-based modeling at all levels by enabling richer synthetic populations with smaller zones and more detailed individual characteristics.
The sparse representation classifier (SRC) is shown to work well for image recognition problems that satisfy a subspace assumption. In this paper we propose a new implementation of SRC via screening, establish its equivalence to the original SRC under regularity conditions, and prove its classification consistency for random graphs drawn from stochastic blockmodels. The results are demonstrated via simulations and real data experiments, where the new algorithm achieves comparable numerical performance but significantly faster.
Decision tree optimization is notoriously difficult from a computational perspective but essential for the field of interpretable machine learning. Despite efforts over the past 40 years, only recently have optimization breakthroughs been made that have allowed practical algorithms to find optimal decision trees. These new techniques have the potential to trigger a paradigm shift where it is possible to construct sparse decision trees to efficiently optimize a variety of objective functions without relying on greedy splitting and pruning heuristics that often lead to suboptimal solutions. The contribution in this work is to provide a general framework for decision tree optimization that addresses the two significant open problems in the area: treatment of imbalanced data and fully optimizing over continuous variables. We present techniques that produce optimal decision trees over a variety of objectives including F-score, AUC, and partial area under the ROC convex hull. We also introduce a scalable algorithm that produces provably optimal results in the presence of continuous variables and speeds up decision tree construction by several orders of magnitude relative to the state-of-the art.
Despite the functional success of deep neural networks (DNNs), their trustworthiness remains a crucial open challenge. To address this challenge, both testing and verification techniques have been proposed. But these existing techniques provide either scalability to large networks or formal guarantees, not both. In this paper, we propose a scalable quantitative verification framework for deep neural networks, i.e., a test-driven approach that comes with formal guarantees that a desired probabilistic property is satisfied. Our technique performs enough tests until soundness of a formal probabilistic property can be proven. It can be used to certify properties of both deterministic and randomized DNNs. We implement our approach in a tool called PROVERO and apply it in the context of certifying adversarial robustness of DNNs. In this context, we first show a new attack-agnostic measure of robustness which offers an alternative to purely attack-based methodology of evaluating robustness being reported today. Second, PROVERO provides certificates of robustness for large DNNs, where existing state-of-the-art verification tools fail to produce conclusive results. Our work paves the way forward for verifying properties of distributions captured by real-world deep neural networks, with provable guarantees, even where testers only have black-box access to the neural network.