Real engineering and scientific applications often involve one or more qualitative inputs. Standard Gaussian processes (GPs), however, cannot directly accommodate qualitative inputs. The recently introduced latent variable Gaussian process (LVGP) overcomes this issue by first mapping each qualitative factor to underlying latent variables (LVs), and then uses any standard GP covariance function over these LVs. The LVs are estimated similarly to the other GP hyperparameters through maximum likelihood estimation, and then plugged into the prediction expressions. However, this plug-in approach will not account for uncertainty in estimation of the LVs, which can be significant especially with limited training data. In this work, we develop a fully Bayesian approach for the LVGP model and for visualizing the effects of the qualitative inputs via their LVs. We also develop approximations for scaling up LVGPs and fully Bayesian inference for the LVGP hyperparameters. We conduct numerical studies comparing plug-in inference against fully Bayesian inference over a few engineering models and material design applications. In contrast to previous studies on standard GP modeling that have largely concluded that a fully Bayesian treatment offers limited improvements, our results show that for LVGP modeling it offers significant improvements in prediction accuracy and uncertainty quantification over the plug-in approach.

Data Assimilation (DA) and Uncertainty quantification (UQ) are extensively used in analysing and reducing error propagation in high-dimensional spatial-temporal dynamics. Typical applications span from computational fluid dynamics (CFD) to geoscience and climate systems. Recently, much effort has been given in combining DA, UQ and machine learning (ML) techniques. These research efforts seek to address some critical challenges in high-dimensional dynamical systems, including but not limited to dynamical system identification, reduced order surrogate modelling, error covariance specification and model error correction. A large number of developed techniques and methodologies exhibit a broad applicability across numerous domains, resulting in the necessity for a comprehensive guide. This paper provides the first overview of the state-of-the-art researches in this interdisciplinary field, covering a wide range of applications. This review aims at ML scientists who attempt to apply DA and UQ techniques to improve the accuracy and the interpretability of their models, but also at DA and UQ experts who intend to integrate cutting-edge ML approaches to their systems. Therefore, this article has a special focus on how ML methods can overcome the existing limits of DA and UQ, and vice versa. Some exciting perspectives of this rapidly developing research field are also discussed.

Development of defenses against physical world attacks such as adversarial patches is gaining traction within the research community. We contribute to the field of adversarial patch detection by introducing an uncertainty-based adversarial patch localizer which localizes adversarial patch on an image, permitting post-processing patch-avoidance or patch-reconstruction. We quantify our prediction uncertainties with the development of \textit{\textbf{D}etection of \textbf{U}ncertainties in the \textbf{E}xceedance of \textbf{T}hreshold} (DUET) algorithm. This algorithm provides a framework to ascertain confidence in the adversarial patch localization, which is essential for safety-sensitive applications such as self-driving cars and medical imaging. We conducted experiments on localizing adversarial patches and found our proposed DUET model outperforms baseline models. We then conduct further analyses on our choice of model priors and the adoption of Bayesian Neural Networks in different layers within our model architecture. We found that isometric gaussian priors in Bayesian Neural Networks are suitable for patch localization tasks and the presence of Bayesian layers in the earlier neural network blocks facilitates top-end localization performance, while Bayesian layers added in the later neural network blocks contribute to better model generalization. We then propose two different well-performing models to tackle different use cases.

Flexible Bayesian models are typically constructed using limits of large parametric models with a multitude of parameters that are often uninterpretable. In this article, we offer a novel alternative by constructing an exponentially tilted empirical likelihood carefully designed to concentrate near a parametric family of distributions of choice with respect to a novel variant of the Wasserstein metric, which is then combined with a prior distribution on model parameters to obtain a robustified posterior. The proposed approach finds applications in a wide variety of robust inference problems, where we intend to perform inference on the parameters associated with the centering distribution in presence of outliers. Our proposed transport metric enjoys great computational simplicity, exploiting the Sinkhorn regularization for discrete optimal transport problems, and being inherently parallelizable. We demonstrate superior performance of our methodology when compared against state-of-the-art robust Bayesian inference methods. We also demonstrate equivalence of our approach with a nonparametric Bayesian formulation under a suitable asymptotic framework, testifying to its flexibility. The constrained entropy maximization that sits at the heart of our likelihood formulation finds its utility beyond robust Bayesian inference; an illustration is provided in a trustworthy machine learning application.

The recent explosion of genetic and high dimensional biobank and 'omic' data has provided researchers with the opportunity to investigate the shared genetic origin (pleiotropy) of hundreds to thousands of related phenotypes. However, existing methods for multi-phenotype genome-wide association studies (GWAS) do not model pleiotropy, are only applicable to a small number of phenotypes, or provide no way to perform inference. To add further complication, raw genetic and phenotype data are rarely observed, meaning analyses must be performed on GWAS summary statistics whose statistical properties in high dimensions are poorly understood. We therefore developed a novel model, theoretical framework, and set of methods to perform Bayesian inference in GWAS of high dimensional phenotypes using summary statistics that explicitly model pleiotropy, beget fast computation, and facilitate the use of biologically informed priors. We demonstrate the utility of our procedure by applying it to metabolite GWAS, where we develop new nonparametric priors for genetic effects on metabolite levels that use known metabolic pathway information and foster interpretable inference at the pathway level.

The issue of distinguishing between the same-source and different-source hypotheses based on various types of traces is a generic problem in forensic science. This problem is often tackled with Bayesian approaches, which are able to provide a likelihood ratio that quantifies the relative strengths of evidence supporting each of the two competing hypotheses. Here, we focus on distance-based approaches, whose robustness and specifically whose capacity to deal with high-dimensional evidence are very different, and need to be evaluated and optimized. A unified framework for direct methods based on estimating the likelihoods of the distance between traces under each of the two competing hypotheses, and indirect methods using logistic regression to discriminate between same-source and different-source distance distributions, is presented. Whilst direct methods are more flexible, indirect methods are more robust and quite natural in machine learning. Moreover, indirect methods also enable the use of a vectorial distance, thus preventing the severe information loss suffered by scalar distance approaches.Direct and indirect methods are compared in terms of sensitivity, specificity and robustness, with and without dimensionality reduction, with and without feature selection, on the example of hand odor profiles, a novel and challenging type of evidence in the field of forensics. Empirical evaluations on a large panel of 534 subjects and their 1690 odor traces show the significant superiority of the indirect methods, especially without dimensionality reduction, be it with or without feature selection.

Concept bottleneck model (CBM) is a ubiquitous method that can interpret neural networks using concepts. In CBM, concepts are inserted between the output layer and the last intermediate layer as observable values. This helps in understanding the reason behind the outputs generated by the neural networks: the weights corresponding to the concepts from the last hidden layer to the output layer. However, it has not yet been possible to understand the behavior of the generalization error in CBM since a neural network is a singular statistical model in general. When the model is singular, a one to one map from the parameters to probability distributions cannot be created. This non-identifiability makes it difficult to analyze the generalization performance. In this study, we mathematically clarify the Bayesian generalization error and free energy of CBM when its architecture is three-layered linear neural networks. We also consider a multitask problem where the neural network outputs not only the original output but also the concepts. The results show that CBM drastically changes the behavior of the parameter region and the Bayesian generalization error in three-layered linear neural networks as compared with the standard version, whereas the multitask formulation does not.

The label distribution skew induced data heterogeniety has been shown to be a significant obstacle that limits the model performance in federated learning, which is particularly developed for collaborative model training over decentralized data sources while preserving user privacy. This challenge could be more serious when the participating clients are in unstable circumstances and dropout frequently. Previous work and our empirical observations demonstrate that the classifier head for classification task is more sensitive to label skew and the unstable performance of FedAvg mainly lies in the imbalanced training samples across different classes. The biased classifier head will also impact the learning of feature representations. Therefore, maintaining a balanced classifier head is of significant importance for building a better global model. To this end, we propose a simple yet effective framework by introducing a prior-calibrated softmax function for computing the cross-entropy loss and a prototype-based feature augmentation scheme to re-balance the local training, which are lightweight for edge devices and can facilitate the global model aggregation. The improved model performance over existing baselines in the presence of non-IID data and client dropout is demonstrated by conducting extensive experiments on benchmark classification tasks.

Deep neural retrieval models have amply demonstrated their power but estimating the reliability of their predictions remains challenging. Most dialog response retrieval models output a single score for a response on how relevant it is to a given question. However, the bad calibration of deep neural network results in various uncertainty for the single score such that the unreliable predictions always misinform user decisions. To investigate these issues, we present an efficient calibration and uncertainty estimation framework PG-DRR for dialog response retrieval models which adds a Gaussian Process layer to a deterministic deep neural network and recovers conjugacy for tractable posterior inference by P\'{o}lya-Gamma augmentation. Finally, PG-DRR achieves the lowest empirical calibration error (ECE) in the in-domain datasets and the distributional shift task while keeping $R_{10}@1$ and MAP performance.

This paper gives a simple theory of inference to logically reason symbolic knowledge fully from data over time. We take a Bayesian approach to model how data causes symbolic knowledge. Probabilistic reasoning with symbolic knowledge is modelled as a process of going the causality forwards and backwards. The forward and backward processes correspond to an interpretation and inverse interpretation of formal logic, respectively. The theory is applied to a localisation problem to show a robot with broken or noisy sensors can efficiently solve the problem in a fully data-driven fashion.