Transformers were originally proposed as a sequence-to-sequence model for text but have become vital for a wide range of modalities, including images, audio, video, and undirected graphs. However, transformers for directed graphs are a surprisingly underexplored topic, despite their applicability to ubiquitous domains, including source code and logic circuits. In this work, we propose two direction- and structure-aware positional encodings for directed graphs: (1) the eigenvectors of the Magnetic Laplacian — a direction-aware generalization of the combinatorial Laplacian; (2) directional random walk encodings. Empirically, we show that the extra directionality information is useful in various downstream tasks, including correctness testing of sorting networks and source code understanding. Together with a data-flow-centric graph construction, our model outperforms the prior state of the art on the Open Graph Benchmark Code2 relatively by 14.7%.

Travel-time prediction constitutes a task of high importance in transportation networks, with web mapping services like Google Maps regularly serving vast quantities of travel time queries from users and enterprises alike. Further, such a task requires accounting for complex spatiotemporal interactions (modelling both the topological properties of the road network and anticipating events---such as rush hours---that may occur in the future). Hence, it is an ideal target for graph representation learning at scale. Here we present a graph neural network estimator for estimated time of arrival (ETA) which we have deployed in production at Google Maps. While our main architecture consists of standard GNN building blocks, we further detail the usage of training schedule methods such as MetaGradients in order to make our model robust and production-ready. We also provide prescriptive studies: ablating on various architectural decisions and training regimes, and qualitative analyses on real-world situations where our model provides a competitive edge. Our GNN proved powerful when deployed, significantly reducing negative ETA outcomes in several regions compared to the previous production baseline (40+% in cities like Sydney).

We introduce Compositional Imitation Learning and Execution (CompILE): a framework for learning reusable, variable-length segments of hierarchically-structured behavior from demonstration data. CompILE uses a novel unsupervised, fully-differentiable sequence segmentation module to learn latent encodings of sequential data that can be re-composed and executed to perform new tasks. Once trained, our model generalizes to sequences of longer length and from environment instances not seen during training. We evaluate CompILE in a challenging 2D multi-task environment and a continuous control task, and show that it can find correct task boundaries and event encodings in an unsupervised manner. Latent codes and associated behavior policies discovered by CompILE can be used by a hierarchical agent, where the high-level policy selects actions in the latent code space, and the low-level, task-specific policies are simply the learned decoders. We found that our CompILE-based agent could learn given only sparse rewards, where agents without task-specific policies struggle.

This paper addresses the challenging problem of retrieval and matching of graph structured objects, and makes two key contributions. First, we demonstrate how Graph Neural Networks (GNN), which have emerged as an effective model for various supervised prediction problems defined on structured data, can be trained to produce embedding of graphs in vector spaces that enables efficient similarity reasoning. Second, we propose a novel Graph Matching Network model that, given a pair of graphs as input, computes a similarity score between them by jointly reasoning on the pair through a new cross-graph attention-based matching mechanism. We demonstrate the effectiveness of our models on different domains including the challenging problem of control-flow graph based function similarity search that plays an important role in the detection of vulnerabilities in software systems. The experimental analysis demonstrates that our models are not only able to exploit structure in the context of similarity learning but they can also outperform domain specific baseline systems that have been carefully hand-engineered for these problems.

This paper considers the problem of efficient exploration of unseen environments, a key challenge in AI. We propose a learning to explore' framework where we learn a policy from a distribution of environments. At test time, presented with an unseen environment from the same distribution, the policy aims to generalize the exploration strategy to visit the maximum number of unique states in a limited number of steps. We particularly focus on environments with graph-structured state-spaces that are encountered in many important real-world applications like software testing and map building. We formulate this task as a reinforcement learning problem where theexploration' agent is rewarded for transitioning to previously unseen environment states and employ a graph-structured memory to encode the agent's past trajectory. Experimental results demonstrate that our approach is extremely effective for exploration of spatial maps; and when applied on the challenging problems of coverage-guided software-testing of domain-specific programs and real-world mobile applications, it outperforms methods that have been hand-engineered by human experts.

We propose a new family of efficient and expressive deep generative models of graphs, called Graph Recurrent Attention Networks (GRANs). Our model generates graphs one block of nodes and associated edges at a time. The block size and sampling stride allow us to trade off sample quality for efficiency. Compared to previous RNN-based graph generative models, our framework better captures the auto-regressive conditioning between the already-generated and to-be-generated parts of the graph using Graph Neural Networks (GNNs) with attention. This not only reduces the dependency on node ordering but also bypasses the long-term bottleneck caused by the sequential nature of RNNs. Moreover, we parameterize the output distribution per block using a mixture of Bernoulli, which captures the correlations among generated edges within the block. Finally, we propose to handle node orderings in generation by marginalizing over a family of canonical orderings. On standard benchmarks, we achieve state-of-the-art time efficiency and sample quality compared to previous models. Additionally, we show our model is capable of generating large graphs of up to 5K nodes with good quality. Our code is released at: \url{https://github.com/lrjconan/GRAN}.

Generative adversarial nets (GANs) are a promising technique for modeling a distribution from samples. It is however well known that GAN training suffers from instability due to the nature of its saddle point formulation. In this paper, we explore ways to tackle the instability problem by dualizing the discriminator. We start from linear discriminators in which case conjugate duality provides a mechanism to reformulate the saddle point objective into a maximization problem, such that both the generator and the discriminator of this ‘dualing GAN’ act in concert. We then demonstrate how to extend this intuition to non-linear formulations. For GANs with linear discriminators our approach is able to remove the instability in training, while for GANs with nonlinear discriminators our approach provides an alternative to the commonly used GAN training algorithm.

We introduce Imagination-Augmented Agents (I2As), a novel architecture for deep reinforcement learning combining model-free and model-based aspects. In contrast to most existing model-based reinforcement learning and planning methods, which prescribe how a model should be used to arrive at a policy, I2As learn to interpret predictions from a trained environment model to construct implicit plans in arbitrary ways, by using the predictions as additional context in deep policy networks. I2As show improved data efficiency, performance, and robustness to model misspecification compared to several strong baselines.

We study characteristics of receptive fields of units in deep convolutional networks. The receptive field size is a crucial issue in many visual tasks, as the output must respond to large enough areas in the image to capture information about large objects. We introduce the notion of an effective receptive field size, and show that it both has a Gaussian distribution and only occupies a fraction of the full theoretical receptive field size. We analyze the effective receptive field in several architecture designs, and the effect of sub-sampling, skip connections, dropout and nonlinear activations on it. This leads to suggestions for ways to address its tendency to be too small.

This paper presents a novel interactive method for recognizing handwritten words, using the inertial sensor data available on smart watches. The goal is to allow the user to write with a finger, and use the smart watch sensor signals to infer what the user has written. Past work has exploited the similarity of handwriting recognition to speech recognition in order to deploy HMM based methods. In contrast to speech recognition, however, in our scenario, the user can see the individual letters that are recognized on a sequential basis, and provide feedback or corrections after each letter. In this paper, we exploit this key difference to improve the input mechanism over a classical source-channel model. For a small increase in the amount of time required to input a word, we improve recognition accuracy from 59.6% to 91.4% with an implicit feedback mechanism, and to 100% with an explicit feedback mechanism.

We consider the problem of learning deep generative models from data. We formulate a method that generates an independent sample via a single feedforward pass through a multilayer preceptron, as in the recently proposed generative adversarial networks (Goodfellow et al., 2014). Training a generative adversarial network, however, requires careful optimization of a difficult minimax program. Instead, we utilize a technique from statistical hypothesis testing known as maximum mean discrepancy (MMD), which leads to a simple objective that can be interpreted as matching all orders of statistics between a dataset and samples from the model, and can be trained by backpropagation. We further boost the performance of this approach by combining our generative network with an auto-encoder network, using MMD to learn to generate codes that can then be decoded to produce samples. We show that the combination of these techniques yields excellent generative models compared to baseline approaches as measured on MNIST and the Toronto Face Database.

Semi-supervised learning, which uses unlabeled data to help learn a discriminative model, is especially important for structured output problems, as considerably more effort is needed to label its multidimensional outputs versus standard single output problems. We propose a new max-margin framework for semi-supervised structured output learning, that allows the use of powerful discrete optimization algorithms and high order regularizers defined directly on model predictions for the unlabeled examples. We show that our framework is closely related to Posterior Regularization, and the two frameworks optimize special cases of the same objective. The new framework is instantiated on two image segmentation tasks, using both a graph regularizer and a cardinality regularizer. Experiments also demonstrate that this framework can utilize unlabeled data from a different source than the labeled data to significantly improve performance while saving labeling effort.

When modeling structured outputs such as image segmentations, prediction can be improved by accurately modeling structure present in the labels. A key challenge is developing tractable models that are able to capture complex high level structure like shape. In this work, we study the learning of a general class of pattern-like high order potential, which we call Compositional High Order Pattern Potentials (CHOPPs). We show that CHOPPs include the linear deviation pattern potentials of Rother et al. [26] and also Restricted Boltzmann Machines (RBMs), we also establish the near equivalence of these two models. Experimentally, we show that performance is affected significantly by the degree of variability present in the datasets, and we define a quantitative variability measure to aid in studying this. We then improve CHOPPs performance in high variability datasets with two primary contributions: (a) developing a loss-sensitive joint learning procedure, so that internal pattern parameters can be learned in conjunction with other model potentials to minimize expected loss, and (b) learning an image-dependent mapping that encourages or inhibits patterns depending on image features. We also explore varying how multiple patterns are composed, and learning convolutional patterns. Quantitative results on challenging highly variable datasets show that the joint learning and image-dependent high order potentials can improve performance.