Bayesian Optimization (BO) is a class of black-box, surrogate-based heuristics that can efficiently optimize problems that are expensive to evaluate, and hence admit only small evaluation budgets. BO is particularly popular for solving numerical optimization problems in industry, where the evaluation of objective functions often relies on time-consuming simulations or physical experiments. However, many industrial problems depend on a large number of parameters. This poses a challenge for BO algorithms, whose performance is often reported to suffer when the dimension grows beyond 15 variables. Although many new algorithms have been proposed to address this problem, it is not well understood which one is the best for which optimization scenario. In this work, we compare five state-of-the-art high-dimensional BO algorithms, with vanilla BO and CMA-ES on the 24 BBOB functions of the COCO environment at increasing dimensionality, ranging from 10 to 60 variables. Our results confirm the superiority of BO over CMA-ES for limited evaluation budgets and suggest that the most promising approach to improve BO is the use of trust regions. However, we also observe significant performance differences for different function landscapes and budget exploitation phases, indicating improvement potential, e.g., through hybridization of algorithmic components.

Inverse UQ is the process to inversely quantify the model input uncertainties based on experimental data. This work focuses on developing an inverse UQ process for time-dependent responses, using dimensionality reduction by functional principal component analysis (PCA) and deep neural network (DNN)-based surrogate models. The demonstration is based on the inverse UQ of TRACE physical model parameters using the FEBA transient experimental data. The measurement data is time-dependent peak cladding temperature (PCT). Since the quantity-of-interest (QoI) is time-dependent that corresponds to infinite-dimensional responses, PCA is used to reduce the QoI dimension while preserving the transient profile of the PCT, in order to make the inverse UQ process more efficient. However, conventional PCA applied directly to the PCT time series profiles can hardly represent the data precisely due to the sudden temperature drop at the time of quenching. As a result, a functional alignment method is used to separate the phase and amplitude information of the transient PCT profiles before dimensionality reduction. DNNs are then trained using PC scores from functional PCA to build surrogate models of TRACE in order to reduce the computational cost in Markov Chain Monte Carlo sampling. Bayesian neural networks are used to estimate the uncertainties of DNN surrogate model predictions. In this study, we compared four different inverse UQ processes with different dimensionality reduction methods and surrogate models. The proposed approach shows an improvement in reducing the dimension of the TRACE transient simulations, and the forward propagation of inverse UQ results has a better agreement with the experimental data.

The linearized-Laplace approximation (LLA) has been shown to be effective and efficient in constructing Bayesian neural networks. It is theoretically compelling since it can be seen as a Gaussian process posterior with the mean function given by the neural network's maximum-a-posteriori predictive function and the covariance function induced by the empirical neural tangent kernel. However, while its efficacy has been studied in large-scale tasks like image classification, it has not been studied in sequential decision-making problems like Bayesian optimization where Gaussian processes -- with simple mean functions and kernels such as the radial basis function -- are the de-facto surrogate models. In this work, we study the usefulness of the LLA in Bayesian optimization and highlight its strong performance and flexibility. However, we also present some pitfalls that might arise and a potential problem with the LLA when the search space is unbounded.

Modern Bayesian inference involves a mixture of computational techniques for estimating, validating, and drawing conclusions from probabilistic models as part of principled workflows for data analysis (Bürkner et al., 2022; Gelman et al., 2020; Schad et al., 2021). Typical problems in Bayesian workflows are the approximation of intractable posterior distributions for diverse model types and the comparison of competing models of the same process in terms of their complexity and predictive performance. However, despite their theoretical appeal and utility, the practical execution of Bayesian workflows is often limited by computational bottlenecks: Obtaining even a single posterior may already take a long time, such that repeated estimation for the purpose of model validation or calibration becomes completely infeasible. BayesFlow provides a framework for simulation-based training of established neural network architectures, such as transformers (Vaswani et al., 2017) and normalizing flows (Papamakarios et al., 2021), for amortized data compression and inference. Amortized Bayesian inference (ABI), as implemented in BayesFlow, enables users to train custom neural networks on model simulations and re-use these networks for any subsequent application of the models. Since the trained networks can perform inference almost instantaneously (typically well below one second), the upfront neural network training is quickly amortized. For instance, amortized inference allows us to test a model's ability to recover its parameters (Schad et al., 2021) or assess its simulation-based calibration (Säilynoja et al., 2022; Talts et al., 2018) for different data set sizes in a matter of seconds, even though this may require the estimation of thousands of posterior distributions. BayesFlow offers a user-friendly API, which encapsulates the details of neural network architectures and training procedures that are less relevant for the practitioner and provides robust default implementations that work well across many applications. At the same time, BayesFlow implements a modular software architecture, allowing machine learning scientists to modify every component of the pipeline for custom applications as well as research at the frontier of Bayesian inference.

Variational Bayes is a popular method for approximate inference but its derivation can be cumbersome. To simplify the process, we give a 3-step recipe to identify the posterior form by explicitly looking for linearity with respect to expectations of well-known distributions. We can then directly write the update by simply ``reading-off'' the terms in front of those expectations. The recipe makes the derivation easier, faster, shorter, and more general.

Sampling conditional distributions is a fundamental task for Bayesian inference and density estimation. Generative models, such as normalizing flows and generative adversarial networks, characterize conditional distributions by learning a transport map that pushes forward a simple reference (e.g., a standard Gaussian) to a target distribution. While these approaches successfully describe many non-Gaussian problems, their performance is often limited by parametric bias and the reliability of gradient-based (adversarial) optimizers to learn these transformations. This work proposes a non-parametric generative model that iteratively maps reference samples to the target. The model uses block-triangular transport maps, whose components are shown to characterize conditionals of the target distribution. These maps arise from solving an optimal transport problem with a weighted $L^2$ cost function, thereby extending the data-driven approach in [Trigila and Tabak, 2016] for conditional sampling. The proposed approach is demonstrated on a two dimensional example and on a parameter inference problem involving nonlinear ODEs.

Sequential Bayesian inference can be used for continual learning to prevent catastrophic forgetting of past tasks and provide an informative prior when learning new tasks. We revisit sequential Bayesian inference and test whether having access to the true posterior is guaranteed to prevent catastrophic forgetting in Bayesian neural networks. To do this we perform sequential Bayesian inference using Hamiltonian Monte Carlo. We propagate the posterior as a prior for new tasks by fitting a density estimator on Hamiltonian Monte Carlo samples. We find that this approach fails to prevent catastrophic forgetting demonstrating the difficulty in performing sequential Bayesian inference in neural networks. From there we study simple analytical examples of sequential Bayesian inference and CL and highlight the issue of model misspecification which can lead to sub-optimal continual learning performance despite exact inference. Furthermore, we discuss how task data imbalances can cause forgetting. From these limitations, we argue that we need probabilistic models of the continual learning generative process rather than relying on sequential Bayesian inference over Bayesian neural network weights. In this vein, we also propose a simple baseline called Prototypical Bayesian Continual Learning, which is competitive with state-of-the-art Bayesian continual learning methods on class incremental continual learning vision benchmarks.

Neural Posterior Estimation methods for simulation-based inference can be ill-suited for dealing with posterior distributions obtained by conditioning on multiple observations, as they tend to require a large number of simulator calls to learn accurate approximations. In contrast, Neural Likelihood Estimation methods can handle multiple observations at inference time after learning from individual observations, but they rely on standard inference methods, such as MCMC or variational inference, which come with certain performance drawbacks. We introduce a new method based on conditional score modeling that enjoys the benefits of both approaches. We model the scores of the (diffused) posterior distributions induced by individual observations, and introduce a way of combining the learned scores to approximately sample from the target posterior distribution. Our approach is sample-efficient, can naturally aggregate multiple observations at inference time, and avoids the drawbacks of standard inference methods.

Data-driven soft sensors are essential for achieving accurate perception through reliable state inference. However, developing representative soft sensor models is challenged by issues such as missing labels, domain adaptability, and temporal coherence in data. To address these challenges, we propose a deep Particle Flow Bayes (DPFB) framework for cross-domain soft sensor modeling in the absence of target state labels. In particular, a sequential Bayes objective is first formulated to perform the maximum likelihood estimation underlying the cross-domain soft sensing problem. At the core of the framework, we incorporate a physics-inspired particle flow that optimizes the sequential Bayes objective to perform an exact Bayes update of the model extracted latent and hidden features. As a result, these contributions enable the proposed framework to learn a rich approximate posterior feature representation capable of characterizing complex cross-domain system dynamics and performing effective time series unsupervised domain adaptation (UDA). Finally, we validate the framework on a complex industrial multiphase flow process system with complex dynamics and multiple operating conditions. The results demonstrate that the DPFB framework achieves superior cross-domain soft sensing performance, outperforming state-of-the-art deep UDA and normalizing flow approaches.

Contemporary scientific research is a distributed, collaborative endeavor, carried out by teams of researchers, regulatory institutions, funding agencies, commercial partners, and scientific bodies, all interacting with each other and facing different incentives. To maintain scientific rigor, statistical methods should acknowledge this state of affairs. To this end, we study hypothesis testing when there is an agent (e.g., a researcher or a pharmaceutical company) with a private prior about an unknown parameter and a principal (e.g., a policymaker or regulator) who wishes to make decisions based on the parameter value. The agent chooses whether to run a statistical trial based on their private prior and then the result of the trial is used by the principal to reach a decision. We show how the principal can conduct statistical inference that leverages the information that is revealed by an agent's strategic behavior -- their choice to run a trial or not. In particular, we show how the principal can design a policy to elucidate partial information about the agent's private prior beliefs and use this to control the posterior probability of the null. One implication is a simple guideline for the choice of significance threshold in clinical trials: the type-I error level should be set to be strictly less than the cost of the trial divided by the firm's profit if the trial is successful.