Gaussian processes (GPs) provide a principled and direct approach for inference and learning on graphs. However, the lack of justified graph kernels for spatio-temporal modelling has held back their use in graph problems. We leverage an explicit link between stochastic partial differential equations (SPDEs) and GPs on graphs, and derive non-separable spatio-temporal graph kernels that capture interaction across space and time. We formulate the graph kernels for the stochastic heat equation and wave equation. We show that by providing novel tools for spatio-temporal GP modelling on graphs, we outperform pre-existing graph kernels in real-world applications that feature diffusion, oscillation, and other complicated interactions.

Bayesian optimization (BO) is a sample-efficient approach to optimizing costly-to-evaluate black-box functions. Most BO methods ignore how evaluation costs may vary over the optimization domain. However, these costs can be highly heterogeneous and are often unknown in advance. This occurs in many practical settings, such as hyperparameter tuning of machine learning algorithms or physics-based simulation optimization. Moreover, those few existing methods that acknowledge cost heterogeneity do not naturally accommodate a budget constraint on the total evaluation cost. This combination of unknown costs and a budget constraint introduces a new dimension to the exploration-exploitation trade-off, where learning about the cost incurs the cost itself. Existing methods do not reason about the various trade-offs of this problem in a principled way, leading often to poor performance. We formalize this claim by proving that the expected improvement and the expected improvement per unit of cost, arguably the two most widely used acquisition functions in practice, can be arbitrarily inferior with respect to the optimal non-myopic policy. To overcome the shortcomings of existing approaches, we propose the budgeted multi-step expected improvement, a non-myopic acquisition function that generalizes classical expected improvement to the setting of heterogeneous and unknown evaluation costs. Finally, we show that our acquisition function outperforms existing methods in a variety of synthetic and real problems.

Many modern learning algorithms mitigate bias by enforcing fairness across coarsely-defined groups related to a sensitive attribute like gender or race. However, the same algorithms seldom account for the within-group biases that arise due to the heterogeneity of group members. In this work, we characterize Social Norm Bias (SNoB), a subtle but consequential type of discrimination that may be exhibited by automated decision-making systems, even when these systems achieve group fairness objectives. We study this issue through the lens of gender bias in occupation classification from biographies. We quantify SNoB by measuring how an algorithm's predictions are associated with conformity to gender norms, which is measured using a machine learning approach. This framework reveals that for classification tasks related to male-dominated occupations, fairness-aware classifiers favor biographies written in ways that align with masculine gender norms. We compare SNoB across fairness intervention techniques and show that post-processing interventions do not mitigate this type of bias at all.

Adversarial robustness is considered as a required property of deep neural networks. In this study, we discover that adversarially trained models might have significantly different characteristics in terms of margin and smoothness, even they show similar robustness. Inspired by the observation, we investigate the effect of different regularizers and discover the negative effect of the smoothness regularizer on maximizing the margin. Based on the analyses, we propose a new method called bridged adversarial training that mitigates the negative effect by bridging the gap between clean and adversarial examples. We provide theoretical and empirical evidence that the proposed method provides stable and better robustness, especially for large perturbations.

Data-driven approaches have been applied to many problems in urban computing. However, in the research community, such approaches are commonly studied under data from limited sources, and are thus unable to characterize the complexity of urban data coming from multiple entities and the correlations among them. Consequently, an inclusive and multifaceted dataset is necessary to facilitate more extensive studies on urban computing. In this paper, we present CityNet, a multi-modal urban dataset containing data from 7 cities, each of which coming from 3 data sources. We first present the generation process of CityNet as well as its basic properties. In addition, to facilitate the use of CityNet, we carry out extensive machine learning experiments, including spatio-temporal predictions, transfer learning, and reinforcement learning. The experimental results not only provide benchmarks for a wide range of tasks and methods, but also uncover internal correlations among cities and tasks within CityNet that, with adequate leverage, can improve performances on various tasks. With the benchmarking results and the correlations uncovered, we believe that CityNet can contribute to the field of urban computing by supporting research on many advanced topics.

We explore possible methods for multi-task transfer learning which seek to exploit the shared physical structure of robotics tasks. Specifically, we train policies for a base set of pre-training tasks, then experiment with adapting to new off-distribution tasks, using simple architectural approaches for re-using these policies as black-box priors. These approaches include learning an alignment of either the observation space or action space from a base to a target task to exploit rigid body structure, and methods for learning a time-domain switching policy across base tasks which solves the target task, to exploit temporal coherence. We find that combining low-complexity target policy classes, base policies as black-box priors, and simple optimization algorithms allows us to acquire new tasks outside the base task distribution, using small amounts of offline training data.

In theory, the choice of ReLU'(0) in [0, 1] for a neural network has a negligible influence both on backpropagation and training. Yet, in the real world, 32 bits default precision combined with the size of deep learning problems makes it a hyperparameter of training methods. We investigate the importance of the value of ReLU'(0) for several precision levels (16, 32, 64 bits), on various networks (fully connected, VGG, ResNet) and datasets (MNIST, CIFAR10, SVHN). We observe considerable variations of backpropagation outputs which occur around half of the time in 32 bits precision. The effect disappears with double precision, while it is systematic at 16 bits. For vanilla SGD training, the choice ReLU'(0) = 0 seems to be the most efficient. We also evidence that reconditioning approaches as batch-norm or ADAM tend to buffer the influence of ReLU'(0)'s value. Overall, the message we want to convey is that algorithmic differentiation of nonsmooth problems potentially hides parameters that could be tuned advantageously.

The evaluation of neural machine translation systems is usually built upon generated translation of a certain decoding method (e.g., beam search) with evaluation metrics over the generated translation (e.g., BLEU). However, this evaluation framework suffers from high search errors brought by heuristic search algorithms and is limited by its nature of evaluation over one best candidate. In this paper, we propose a novel evaluation protocol, which not only avoids the effect of search errors but provides a system-level evaluation in the perspective of model ranking. In particular, our method is based on our newly proposed exact top-$k$ decoding instead of beam search. Our approach evaluates model errors by the distance between the candidate spaces scored by the references and the model respectively. Extensive experiments on WMT'14 English-German demonstrate that bad ranking ability is connected to the well-known beam search curse, and state-of-the-art Transformer models are facing serious ranking errors. By evaluating various model architectures and techniques, we provide several interesting findings. Finally, to effectively approximate the exact search algorithm with same time cost as original beam search, we present a minimum heap augmented beam search algorithm.

With the rise of machine learning and deep learning based applications in practice, monitoring, i.e. verifying that these operate within specification, has become an important practical problem. An important aspect of this monitoring is to check whether the inputs (or intermediates) have strayed from the distribution they were validated for, which can void the performance assurances obtained during testing. There are two common approaches for this. The, perhaps, more classical one is outlier detection or novelty detection, where, for a single input we ask whether it is an outlier, i.e. exceedingly unlikely to have originated from a reference distribution. The second, perhaps more recent approach, is to consider a larger number of inputs and compare its distribution to a reference distribution (e.g. sampled during testing). This is done under the label drift detection. In this work, we bridge the gap between outlier detection and drift detection through comparing a given number of inputs to an automatically chosen part of the reference distribution.

Deep neural networks often exhibit poor performance on data that is unlikely under the train-time data distribution, for instance data affected by corruptions. Previous works demonstrate that test-time adaptation to data shift, for instance using entropy minimization, effectively improves performance on such shifted distributions. This paper focuses on the fully test-time adaptation setting, where only unlabeled data from the target distribution is required. This allows adapting arbitrary pretrained networks. Specifically, we propose a novel loss that improves test-time adaptation by addressing both premature convergence and instability of entropy minimization. This is achieved by replacing the entropy by a non-saturating surrogate and adding a diversity regularizer based on batch-wise entropy maximization that prevents convergence to trivial collapsed solutions. Moreover, we propose to prepend an input transformation module to the network that can partially undo test-time distribution shifts. Surprisingly, this preprocessing can be learned solely using the fully test-time adaptation loss in an end-to-end fashion without any target domain labels or source domain data. We show that our approach outperforms previous work in improving the robustness of publicly available pretrained image classifiers to common corruptions on such challenging benchmarks as ImageNet-C.