We propose a general method to construct centroid approximation for the distribution of maximum points of a random function (a.k.a.

With a principled representation of uncertainty and closed form posterior updates, Gaussian processes (GPs) are a natural choice for online decision making. However, Gaussian processes typically require at least O(n2) computations for n training points, limiting their general applicability. Stochastic variational Gaussian processes (SVGPs) can provide scalable inference for a dataset of fixed size, but are difficult to efficiently condition on new data. We propose online variational conditioning (OVC), a procedure for efficiently conditioning SVGPs in an online setting that does not require re-training through the evidence lower bound with the addition of new data. OVC enables the pairing of SVGPs with advanced lookahead acquisition functions for black-box optimization, even with non-Gaussian likelihoods. We show OVC provides compelling performance in a range of applications including active learning of malaria incidence, and reinforcement learning on MuJoCo simulated robotic control tasks.

Large-scale vision-language pre-training has shown impressive advances in a wide range of downstream tasks. Existing methods mainly model the cross-modal alignment by the similarity of the global representations of images and texts, or advanced cross-modal attention upon image and text features. However, they fail to explicitly learn the fine-grained semantic alignment between visual regions and textual phrases, as only global image-text alignment information is available. In this paper, we introduce LOUPE, a fine-grained semantically aLigned visiOnlangUage PrE-training framework, which learns fine-grained semantic alignment from the novel perspective of game-theoretic interactions. To efficiently compute the game-theoretic interactions, we further propose an uncertainty-aware neural Shapley interaction learning module. Experiments show that LOUPE achieves stateof-the-art performance on a variety of vision-language tasks. Furthermore, without any object-level human annotations and fine-tuning, LOUPE achieves competitive performance on object detection and visual grounding. More importantly, LOUPE opens a new promising direction of learning fine-grained semantics from largescale raw image-text pairs. The repository of this work is at https://github.

Synthetic data generation has become a key ingredient for training machine learning procedures, addressing tasks such as data augmentation, analysing privacy-sensitive data, or visualising representative samples. Assessing the quality of such synthetic data generators hence has to be addressed. As (deep) generative models for synthetic data often do not admit explicit probability distributions, classical statistical procedures for assessing model goodness-of-fit may not be applicable. In this paper, we propose a principled procedure to assess the quality of a synthetic data generator. The procedure is a kernelised Stein discrepancy (KSD)-type test which is based on a non-parametric Stein operator for the synthetic data generator of interest. This operator is estimated from samples which are obtained from the synthetic data generator and hence can be applied even when the model is only implicit. In contrast to classical testing, the sample size from the synthetic data generator can be as large as desired, while the size of the observed data which the generator aims to emulate is fixed. Experimental results on synthetic distributions and trained generative models on synthetic and real datasets illustrate that the method shows improved power performance compared to existing approaches.

Online imitation learning is the problem of how best to mimic expert demonstrations, given access to the environment or an accurate simulator. Prior work has shown that in the infinite sample regime, exact moment matching achieves value equivalence to the expert policy. However, in the finite sample regime, even if one has no optimization error, empirical variance can lead to a performance gap that scales with H2/Nexp for behavioral cloning and H/ p Nexp for online moment matching, where H is the horizon and Nexp is the size of the expert dataset. We introduce the technique of replay estimation to reduce this empirical variance: by repeatedly executing cached expert actions in a stochastic simulator, we compute a smoother expert visitation distribution estimate to match. In the presence of parametric function approximation, we prove a meta theorem reducing the performance gap of our approach to the parameter estimation error for offline classification (i.e.

In this paper, we study the generalization properties of Model-Agnostic MetaLearning (MAML) algorithms for supervised learning problems. We focus on the setting in which we train the MAML model over mtasks, each with ndata points, and characterize its generalization error from two points of view: First, we assume the new task at test time is one of the training tasks, and we show that, for strongly convex objective functions, the expected excess population loss is bounded by O(1/mn). Second, we consider the MAML algorithm's generalization to an unseen task and show that the resulting generalization error depends on the total variation distance between the underlying distributions of the new task and the tasks observed during the training process. Our proof techniques rely on the connections between algorithmic stability and generalization bounds of algorithms. In particular, we propose a new definition of stability for meta-learning algorithms, which allows us to capture the role of both the number of tasks mand number of samples per task non the generalization error of MAML.

Given an unsupervised outlier detection task on a new dataset, how can we automatically select a good outlier detection algorithm and its hyperparameter(s) (collectively called a model)? In this work, we tackle the unsupervised outlier model selection (UOMS) problem, and propose METAOD, a principled, data-driven approach to UOMS based on meta-learning. The UOMS problem is notoriously challenging, as compared to model selection for classification and clustering, since (i) model evaluation is infeasible due to the lack of hold-out data with labels, and (ii) model comparison is infeasible due to the lack of a universal objective function. METAOD capitalizes on the performances of a large body of detection models on historical outlier detection benchmark datasets, and carries over this prior experience to automatically select an effective model to be employed on a new dataset without any labels, model evaluations or model comparisons. To capture task similarity within our meta-learning framework, we introduce specialized metafeatures that quantify outlying characteristics of a dataset. Extensive experiments show that selecting a model by METAOD significantly outperforms no model selection (e.g.

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials are typically much more structured than molecules, which is a feature that these models do not leverage. In this work, we introduce a class of models that are equivariant with respect to crystalline symmetry groups. We do this by defining a generalization of the message passing operations that can be used with more general permutation groups, or that can alternatively be seen as defining an expressive convolution operation on the crystal graph. Empirically, these models achieve competitive results with state-of-the-art on property prediction tasks.