In settings ranging from weather forecasts to political prognostications to financial projections, probability estimates of future binary outcomes often evolve over time. For example, the estimated likelihood of rain on a specific day changes by the hour as new information becomes available. Given a collection of such probability paths, we introduce a Bayesian framework -- which we call the Gaussian latent information martingale, or GLIM -- for modeling the structure of dynamic predictions over time. Suppose, for example, that the likelihood of rain in a week is 50%, and consider two hypothetical scenarios. In the first, one expects the forecast is equally likely to become either 25% or 75% tomorrow; in the second, one expects the forecast to stay constant for the next several days. A time-sensitive decision-maker might select a course of action immediately in the latter scenario, but may postpone their decision in the former, knowing that new information is imminent. We model these trajectories by assuming predictions update according to a latent process of information flow, which is inferred from historical data. In contrast to general methods for time series analysis, this approach preserves the martingale structure of probability paths and better quantifies future uncertainties around probability paths. We show that GLIM outperforms three popular baseline methods, producing better estimated posterior probability path distributions measured by three different metrics. By elucidating the dynamic structure of predictions over time, we hope to help individuals make more informed choices.

We develop a novel method for carrying out model selection for Bayesian autoencoders (BAEs) by means of prior hyper-parameter optimization. Inspired by the common practice of type-II maximum likelihood optimization and its equivalence to Kullback-Leibler divergence minimization, we propose to optimize the distributional sliced-Wasserstein distance (DSWD) between the output of the autoencoder and the empirical data distribution. The advantages of this formulation are that we can estimate the DSWD based on samples and handle high-dimensional problems. We carry out posterior estimation of the BAE parameters via stochastic gradient Hamiltonian Monte Carlo and turn our BAE into a generative model by fitting a flexible Dirichlet mixture model in the latent space. Consequently, we obtain a powerful alternative to variational autoencoders, which are the preferred choice in modern applications of autoencoders for representation learning with uncertainty. We evaluate our approach qualitatively and quantitatively using a vast experimental campaign on a number of unsupervised learning tasks and show that, in small-data regimes where priors matter, our approach provides state-of-the-art results, outperforming multiple competitive baselines.

Hyperparameter optimization in machine learning (ML) deals with the problem of empirically learning an optimal algorithm configuration from data, usually formulated as a black-box optimization problem. In this work, we propose a zero-shot method to meta-learn symbolic default hyperparameter configurations that are expressed in terms of the properties of the dataset. This enables a much faster, but still data-dependent, configuration of the ML algorithm, compared to standard hyperparameter optimization approaches. In the past, symbolic and static default values have usually been obtained as hand-crafted heuristics. We propose an approach of learning such symbolic configurations as formulas of dataset properties from a large set of prior evaluations on multiple datasets by optimizing over a grammar of expressions using an evolutionary algorithm. We evaluate our method on surrogate empirical performance models as well as on real data across 6 ML algorithms on more than 100 datasets and demonstrate that our method indeed finds viable symbolic defaults.

Performing reliable Bayesian inference on a big data scale is becoming a keystone in the modern era of machine learning. A workhorse class of methods to achieve this task are Markov chain Monte Carlo (MCMC) algorithms and their design to handle distributed datasets has been the subject of many works. However, existing methods are not completely either reliable or computationally efficient. In this paper, we propose to fill this gap in the case where the dataset is partitioned and stored on computing nodes within a cluster under a master/slaves architecture. We derive a user-friendly centralised distributed MCMC algorithm with provable scaling in high-dimensional settings. We illustrate the relevance of the proposed methodology on both synthetic and real data experiments.

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed and homogeneous graphs. The limitations especially become problematic when learning representations on a misspecified graph or a heterogeneous graph that consists of various types of nodes and edges. To address this limitations, we propose Graph Transformer Networks (GTNs) that are capable of generating new graph structures, which preclude noisy connections and include useful connections (e.g., meta-paths) for tasks, while learning effective node representations on the new graphs in an end-to-end fashion. We further propose enhanced version of GTNs, Fast Graph Transformer Networks (FastGTNs), that improve scalability of graph transformations. Compared to GTNs, FastGTNs are 230x faster and use 100x less memory while allowing the identical graph transformations as GTNs. In addition, we extend graph transformations to the semantic proximity of nodes allowing non-local operations beyond meta-paths. Extensive experiments on both homogeneous graphs and heterogeneous graphs show that GTNs and FastGTNs with non-local operations achieve the state-of-the-art performance for node classification tasks. The code is available: https://github.com/seongjunyun/Graph_Transformer_Networks

Self-supervised learning of graph neural networks (GNN) is in great need because of the widespread label scarcity issue in real-world graph/network data. Graph contrastive learning (GCL), by training GNNs to maximize the correspondence between the representations of the same graph in its different augmented forms, may yield robust and transferable GNNs even without using labels. However, GNNs trained by traditional GCL often risk capturing redundant graph features and thus may be brittle and provide sub-par performance in downstream tasks. Here, we propose a novel principle, termed adversarial-GCL (AD-GCL), which enables GNNs to avoid capturing redundant information during the training by optimizing adversarial graph augmentation strategies used in GCL. We pair AD-GCL with theoretical explanations and design a practical instantiation based on trainable edge-dropping graph augmentation. We experimentally validate AD-GCL by comparing with the state-of-the-art GCL methods and achieve performance gains of up-to $14\%$ in unsupervised, $6\%$ in transfer, and $3\%$ in semi-supervised learning settings overall with 18 different benchmark datasets for the tasks of molecule property regression and classification, and social network classification.

In this paper we study the training dynamics for gradient flow on over-parametrized tensor decomposition problems. Empirically, such training process often first fits larger components and then discovers smaller components, which is similar to a tensor deflation process that is commonly used in tensor decomposition algorithms. We prove that for orthogonally decomposable tensor, a slightly modified version of gradient flow would follow a tensor deflation process and recover all the tensor components. Our proof suggests that for orthogonal tensors, gradient flow dynamics works similarly as greedy low-rank learning in the matrix setting, which is a first step towards understanding the implicit regularization effect of over-parametrized models for low-rank tensors.

In overparametrized models, the noise in stochastic gradient descent (SGD) implicitly regularizes the optimization trajectory and determines which local minimum SGD converges to. Motivated by empirical studies that demonstrate that training with noisy labels improves generalization, we study the implicit regularization effect of SGD with label noise. We show that SGD with label noise converges to a stationary point of a regularized loss $L(\theta) +\lambda R(\theta)$, where $L(\theta)$ is the training loss, $\lambda$ is an effective regularization parameter depending on the step size, strength of the label noise, and the batch size, and $R(\theta)$ is an explicit regularizer that penalizes sharp minimizers. Our analysis uncovers an additional regularization effect of large learning rates beyond the linear scaling rule that penalizes large eigenvalues of the Hessian more than small ones. We also prove extensions to classification with general loss functions, SGD with momentum, and SGD with general noise covariance, significantly strengthening the prior work of Blanc et al. to global convergence and large learning rates and of HaoChen et al. to general models.

Gaussian processes (GPs) are used to make medical and scientific decisions, including in cardiac care and monitoring of carbon dioxide emissions. But the choice of GP kernel is often somewhat arbitrary. In particular, uncountably many kernels typically align with qualitative prior knowledge (e.g. function smoothness or stationarity). But in practice, data analysts choose among a handful of convenient standard kernels (e.g. squared exponential). In the present work, we ask: Would decisions made with a GP differ under other, qualitatively interchangeable kernels? We show how to formulate this sensitivity analysis as a constrained optimization problem over a finite-dimensional space. We can then use standard optimizers to identify substantive changes in relevant decisions made with a GP. We demonstrate in both synthetic and real-world examples that decisions made with a GP can exhibit substantial sensitivity to kernel choice, even when prior draws are qualitatively interchangeable to a user.

We study the problem of model selection for contextual bandits, in which the algorithm must balance the bias-variance trade-off for model estimation while also balancing the exploration-exploitation trade-off. In this paper, we propose the first reduction of model selection in contextual bandits to offline model selection oracles, allowing for flexible general purpose algorithms with computational requirements no worse than those for model selection for regression. Our main result is a new model selection guarantee for stochastic contextual bandits. When one of the classes in our set is realizable, up to a logarithmic dependency on the number of classes, our algorithm attains optimal realizability-based regret bounds for that class under one of two conditions: if the time-horizon is large enough, or if an assumption that helps with detecting misspecification holds. Hence our algorithm adapts to the complexity of this unknown class. Even when this realizable class is known, we prove improved regret guarantees in early rounds by relying on simpler model classes for those rounds and hence further establish the importance of model selection in contextual bandits.