A contextual bandit is a popular framework for online learning to act under uncertainty. In practice, the number of actions is huge and their expected rewards are correlated. In this work, we introduce a general framework for capturing such correlations through a mixed-effect model where actions are related through multiple shared effect parameters. To explore efficiently using this structure, we propose Mixed-Effect Thompson Sampling (meTS) and bound its Bayes regret. The regret bound has two terms, one for learning the action parameters and the other for learning the shared effect parameters. The terms reflect the structure of our model and the quality of priors. Our theoretical findings are validated empirically using both synthetic and real-world problems. We also propose numerous extensions of practical interest. While they do not come with guarantees, they perform well empirically and show the generality of the proposed framework.

Conventional temporal causal discovery (CD) methods suffer from high dimensionality, fail to identify lagged causal relationships, and often ignore dynamics in relations. In this study, we present a novel constraint-based CD approach for autocorrelated and non-stationary time series data (eCDANs) capable of detecting lagged and contemporaneous causal relationships along with temporal changes. eCDANs addresses high dimensionality by optimizing the conditioning sets while conducting conditional independence (CI) tests and identifies the changes in causal relations by introducing a surrogate variable to represent time dependency. Experiments on synthetic and real-world data show that eCDANs can identify time influence and outperform the baselines.

In various practical situations, matrix factorization methods suffer from poor data quality, such as high data sparsity and low signal-to-noise ratio (SNR). Here we consider a matrix factorization problem by utilizing auxiliary information, which is massively available in real applications, to overcome the challenges caused by poor data quality. Unlike existing methods that mainly rely on simple linear models to combine auxiliary information with the main data matrix, we propose to integrate gradient boosted trees in the probabilistic matrix factorization framework to effectively leverage auxiliary information (MFAI). Thus, MFAI naturally inherits several salient features of gradient boosted trees, such as the capability of flexibly modeling nonlinear relationships, and robustness to irrelevant features and missing values in auxiliary information. The parameters in MAFI can be automatically determined under the empirical Bayes framework, making it adaptive to the utilization of auxiliary information and immune to overfitting. Moreover, MFAI is computationally efficient and scalable to large-scale datasets by exploiting variational inference. We demonstrate the advantages of MFAI through comprehensive numerical results from simulation studies and real data analysis. Our approach is implemented in the R package mfair available at https://github.com/YangLabHKUST/mfair.

Transformer models have achieved profound success in prediction tasks in a wide range of applications in natural language processing, speech recognition and computer vision. Extending Transformer's success to safety-critical domains requires calibrated uncertainty estimation which remains under-explored. To address this, we propose Sparse Gaussian Process attention (SGPA), which performs Bayesian inference directly in the output space of multi-head attention blocks (MHAs) in transformer to calibrate its uncertainty. It replaces the scaled dot-product operation with a valid symmetric kernel and uses sparse Gaussian processes (SGP) techniques to approximate the posterior processes of MHA outputs. Empirically, on a suite of prediction tasks on text, images and graphs, SGPA-based Transformers achieve competitive predictive accuracy, while noticeably improving both indistribution calibration and out-of-distribution robustness and detection. Significant improvements have been made for accuracies in prediction tasks for computer vision, speech recognition and natural language processing using deep learning (He et al., 2015; Graves et al., 2013; Vaswani et al., 2017). In particular, Transformers (Vaswani et al., 2017) based on multihead attention (MHA) have gained popularity in recent years. With Transformers being deployed in many downstream applications (Vaswani et al., 2017; Dosovitskiy et al., 2021; Brown et al., 2020), it is crucial to prevent poor robustness which often comes from erratic outputs with high confidence from these models (Guo et al., 2017b; Mukhoti et al., 2020). This requires calibrated uncertainty quantification for Transformers which is much less well-studied at the time of this work, and it raises concerns about using Transformers for safety-critical tasks which require rational and risk-averse decision making under uncertainty. Regarding uncertainty quantification, Bayesian inference is a powerful and principled framework to build probabilistic models for rational prediction and decision-making under uncertainty (Gal, 2016). Significant progress is observed for applying (approximate) Bayesian inference methods to quantify uncertainty in fully-connected, convolutional and recurrent neural networks (Blundell et al., 2015; Gal & Ghahramani, 2016; Zhang et al., 2019; Ritter et al., 2021). Initial efforts have been made on extending these techniques to Transformers but with mixed results (Tran et al., 2019; Xue et al., 2021).

Stochastic neural networks (SNNs) are random functions whose predictions are gained by averaging over multiple realizations. Consequently, a gradient-based adversarial example is calculated based on one set of samples and its classification on another set. In this paper, we derive a sufficient condition for such a stochastic prediction to be robust against a given sample-based attack. This allows us to identify the factors that lead to an increased robustness of SNNs and gives theoretical explanations for: (i) the well known observation, that increasing the amount of samples drawn for the estimation of adversarial examples increases the attack's strength, (ii) why increasing the number of samples during an attack can not fully reduce the effect of stochasticity, (iii) why the sample size during inference does not influence the robustness, and (iv) why a higher gradient variance and a shorter expected value of the gradient relates to a higher robustness. Our theoretical findings give a unified view on the mechanisms underlying previously proposed approaches for increasing attack strengths or model robustness and are verified by an extensive empirical analysis.

Quantum Bayesian Computation (QBC) is an emerging field that levers the computational gains available from quantum computers to provide an exponential speed-up in Bayesian computation. Our paper adds to the literature in two ways. First, we show how von Neumann quantum measurement can be used to simulate machine learning algorithms such as Markov chain Monte Carlo (MCMC) and Deep Learning (DL) that are fundamental to Bayesian learning. Second, we describe data encoding methods needed to implement quantum machine learning including the counterparts to traditional feature extraction and kernel embeddings methods. Our goal then is to show how to apply quantum algorithms directly to statistical machine learning problems. On the theoretical side, we provide quantum versions of high dimensional regression, Gaussian processes (Q-GP) and stochastic gradient descent (Q-SGD). On the empirical side, we apply a Quantum FFT model to Chicago housing data. Finally, we conclude with directions for future research.

Transport map methods offer a powerful statistical learning tool that can couple a target high-dimensional random variable with some reference random variable using invertible transformations. This paper presents new computational techniques for building the Knothe--Rosenblatt (KR) rearrangement based on general separable functions. We first introduce a new construction of the KR rearrangement -- with guaranteed invertibility in its numerical implementation -- based on approximating the density of the target random variable using tensor-product spectral polynomials and downward closed sparse index sets. Compared to other constructions of KR arrangements based on either multi-linear approximations or nonlinear optimizations, our new construction only relies on a weighted least square approximation procedure. Then, inspired by the recently developed deep tensor trains (Cui and Dolgov, Found. Comput. Math. 22:1863--1922, 2022), we enhance the approximation power of sparse polynomials by preconditioning the density approximation problem using compositions of maps. This is particularly suitable for high-dimensional and concentrated probability densities commonly seen in many applications. We approximate the complicated target density by a composition of self-reinforced KR rearrangements, in which previously constructed KR rearrangements -- based on the same approximation ansatz -- are used to precondition the density approximation problem for building each new KR rearrangement. We demonstrate the efficiency of our proposed methods and the importance of using the composite map on several inverse problems governed by ordinary differential equations (ODEs) and partial differential equations (PDEs).

We propose a method for optimal Bayesian filtering with deterministic particles. In order to avoid particle degeneration, the filter step is not performed at once. Instead, the particles progressively flow from prior to posterior. This is achieved by splitting the filter step into a series of sub-steps. In each sub-step, optimal resampling is done by a map that replaces non-equally weighted particles with equally weighted ones. Inversions of the maps or monotonicity constraints are not required, greatly simplifying the procedure. The parameters of the mapping network are optimized w.r.t.\ to a particle set distance. This distance is differentiable, and compares non-equally and equally weighted particles. Composition of the map sequence provides a final mapping from prior to posterior particles. Radial basis function neural networks are used as maps. It is important that no intermediate continuous density representation is required. The entire flow works directly with particle representations. This avoids costly density estimation.

The problem of model selection with a limited number of experimental trials has received considerable attention in cognitive science, where the role of experiments is to discriminate between theories expressed as computational models. Research on this subject has mostly been restricted to optimal experiment design with analytically tractable models. However, cognitive models of increasing complexity, with intractable likelihoods, are becoming more commonplace. In this paper, we propose BOSMOS: an approach to experimental design that can select between computational models without tractable likelihoods. It does so in a data-efficient manner, by sequentially and adaptively generating informative experiments. In contrast to previous approaches, we introduce a novel simulator-based utility objective for design selection, and a new approximation of the model likelihood for model selection. In simulated experiments, we demonstrate that the proposed BOSMOS technique can accurately select models in up to 2 orders of magnitude less time than existing LFI alternatives for three cognitive science tasks: memory retention, sequential signal detection and risky choice.

We present the first calibration of quantum decision theory (QDT) to a dataset of binary risky choice. We quantitatively account for the fraction of choice reversals between two repetitions of the experiment, using a probabilistic choice formulation in the simplest form without model assumption or adjustable parameters. The prediction of choice reversal is then refined by introducing heterogeneity between decision makers through their differentiation into two groups: ``majoritarian'' and ``contrarian'' (in proportion 3:1). This supports the first fundamental tenet of QDT, which models choice as an inherent probabilistic process, where the probability of a prospect can be expressed as the sum of its utility and attraction factors. We propose to parameterise the utility factor with a stochastic version of cumulative prospect theory (logit-CPT), and the attraction factor with a constant absolute risk aversion (CARA) function. For this dataset, and penalising the larger number of QDT parameters via the Wilks test of nested hypotheses, the QDT model is found to perform significantly better than logit-CPT at both the aggregate and individual levels, and for all considered fit criteria for the first experiment iteration and for predictions (second ``out-of-sample'' iteration). The distinctive QDT effect captured by the attraction factor is mostly appreciable (i.e., most relevant and strongest in amplitude) for prospects with big losses. Our quantitative analysis of the experimental results supports the existence of an intrinsic limit of predictability, which is associated with the inherent probabilistic nature of choice. The results of the paper can find applications both in the prediction of choice of human decision makers as well as for organizing the operation of artificial intelligence.