Stress and material deformation field predictions are among the most important tasks in computational mechanics. These predictions are typically made by solving the governing equations of continuum mechanics using finite element analysis, which can become computationally prohibitive considering complex microstructures and material behaviors. Machine learning (ML) methods offer potentially cost effective surrogates for these applications. However, existing ML surrogates are either limited to low-dimensional problems and/or do not provide uncertainty estimates in the predictions. This work proposes an ML surrogate framework for stress field prediction and uncertainty quantification for diverse materials microstructures. A modified Bayesian U-net architecture is employed to provide a data-driven image-to-image mapping from initial microstructure to stress field with prediction (epistemic) uncertainty estimates. The Bayesian posterior distributions for the U-net parameters are estimated using three state-of-the-art inference algorithms: the posterior sampling-based Hamiltonian Monte Carlo method and two variational approaches, the Monte-Carlo Dropout method and the Bayes by Backprop algorithm. A systematic comparison of the predictive accuracy and uncertainty estimates for these methods is performed for a fiber reinforced composite material and polycrystalline microstructure application. It is shown that the proposed methods yield predictions of high accuracy compared to the FEA solution, while uncertainty estimates depend on the inference approach. Generally, the Hamiltonian Monte Carlo and Bayes by Backprop methods provide consistent uncertainty estimates. Uncertainty estimates from Monte Carlo Dropout, on the other hand, are more difficult to interpret and depend strongly on the method's design.

Bayesian bandit algorithms with approximate Bayesian inference have been widely used in real-world applications. Nevertheless, their theoretical justification is less investigated in the literature, especially for contextual bandit problems. To fill this gap, we propose a general theoretical framework to analyze stochastic linear bandits in the presence of approximate inference and conduct regret analysis on two Bayesian bandit algorithms, Linear Thompson sampling (LinTS) and the extension of Bayesian Upper Confidence Bound, namely Linear Bayesian Upper Confidence Bound (LinBUCB). We demonstrate that both LinTS and LinBUCB can preserve their original rates of regret upper bound but with a sacrifice of larger constant terms when applied with approximate inference. These results hold for general Bayesian inference approaches, under the assumption that the inference error measured by two different $\alpha$-divergences is bounded. Additionally, by introducing a new definition of well-behaved distributions, we show that LinBUCB improves the regret rate of LinTS from $\tilde{O}(d^{3/2}\sqrt{T})$ to $\tilde{O}(d\sqrt{T})$, matching the minimax optimal rate. To our knowledge, this work provides the first regret bounds in the setting of stochastic linear bandits with bounded approximate inference errors.

Adversarial examples pose a security threat to many critical systems built on neural networks. While certified training improves robustness, it also decreases accuracy noticeably. Despite various proposals for addressing this issue, the significant accuracy drop remains. More importantly, it is not clear whether there is a certain fundamental limit on achieving robustness whilst maintaining accuracy. In this work, we offer a novel perspective based on Bayes errors. By adopting Bayes error to robustness analysis, we investigate the limit of certified robust accuracy, taking into account data distribution uncertainties. We first show that the accuracy inevitably decreases in the pursuit of robustness due to changed Bayes error in the altered data distribution. Subsequently, we establish an upper bound for certified robust accuracy, considering the distribution of individual classes and their boundaries. Our theoretical results are empirically evaluated on real-world datasets and are shown to be consistent with the limited success of existing certified training results, e.g., for CIFAR10, our analysis results in an upper bound (of certified robust accuracy) of 67.49\%, meanwhile existing approaches are only able to increase it from 53.89\% in 2017 to 62.84\% in 2023.

Diffusion models are state-of-the-art methods in generative modeling when samples from a target probability distribution are available, and can be efficiently sampled, using score matching to estimate score vectors guiding a Langevin process. However, in the setting where samples from the target are not available, e.g. when this target's density is known up to a normalization constant, the score estimation task is challenging. Previous approaches rely on Monte Carlo estimators that are either computationally heavy to implement or sample-inefficient. In this work, we propose a computationally attractive alternative, relying on the so-called dilation path, that yields score vectors that are available in closed-form. This path interpolates between a Dirac and the target distribution using a convolution. We propose a simple implementation of Langevin dynamics guided by the dilation path, using adaptive step-sizes. We illustrate the results of our sampling method on a range of tasks, and shows it performs better than classical alternatives.

A novel framework for Bayesian structural model updating is presented in this study. The proposed method utilizes the surrogate unimodal encoders of a multimodal variational autoencoder (VAE). The method facilitates an approximation of the likelihood when dealing with a small number of observations. It is particularly suitable for high-dimensional correlated simultaneous observations applicable to various dynamic analysis models. The proposed approach was benchmarked using a numerical model of a single-story frame building with acceleration and dynamic strain measurements. Additionally, an example involving a Bayesian update of nonlinear model parameters for a three-degree-of-freedom lumped mass model demonstrates computational efficiency when compared to using the original VAE, while maintaining adequate accuracy for practical applications.

Graphs serve as generic tools to encode the underlying relational structure of data. Often this graph is not given, and so the task of inferring it from nodal observations becomes important. Traditional approaches formulate a convex inverse problem with a smoothness promoting objective and rely on iterative methods to obtain a solution. In supervised settings where graph labels are available, one can unroll and truncate these iterations into a deep network that is trained end-to-end. Such a network is parameter efficient and inherits inductive bias from the optimization formulation, an appealing aspect for data constrained settings in, e.g., medicine, finance, and the natural sciences. But typically such settings care equally about uncertainty over edge predictions, not just point estimates. Here we introduce novel iterations with independently interpretable parameters, i.e., parameters whose values - independent of other parameters' settings - proportionally influence characteristics of the estimated graph, such as edge sparsity. After unrolling these iterations, prior knowledge over such graph characteristics shape prior distributions over these independently interpretable network parameters to yield a Bayesian neural network (BNN) capable of graph structure learning (GSL) from smooth signal observations. Fast execution and parameter efficiency allow for high-fidelity posterior approximation via Markov Chain Monte Carlo (MCMC) and thus uncertainty quantification on edge predictions. Synthetic and real data experiments corroborate this model's ability to provide well-calibrated estimates of uncertainty, in test cases that include unveiling economic sector modular structure from S$\&$P$500$ data and recovering pairwise digit similarities from MNIST images. Overall, this framework enables GSL in modest-scale applications where uncertainty on the data structure is paramount.

We introduce a class of algorithms, termed Proximal Interacting Particle Langevin Algorithms (PIPLA), for inference and learning in latent variable models whose joint probability density is non-differentiable. Leveraging proximal Markov chain Monte Carlo (MCMC) techniques and the recently introduced interacting particle Langevin algorithm (IPLA), we propose several variants within the novel proximal IPLA family, tailored to the problem of estimating parameters in a non-differentiable statistical model. We prove nonasymptotic bounds for the parameter estimates produced by multiple algorithms in the strongly log-concave setting and provide comprehensive numerical experiments on various models to demonstrate the effectiveness of the proposed methods. In particular, we demonstrate the utility of the proposed family of algorithms on a toy hierarchical example where our assumptions can be checked, as well as on the problems of sparse Bayesian logistic regression, sparse Bayesian neural network, and sparse matrix completion. Our theory and experiments together show that PIPLA family can be the de facto choice for parameter estimation problems in latent variable models for non-differentiable models.

Preferential Bayesian optimization (PBO) is a framework for optimizing a decision-maker's latent preferences over available design choices. While preferences often involve multiple conflicting objectives, existing work in PBO assumes that preferences can be encoded by a single objective function. For example, in robotic assistive devices, technicians often attempt to maximize user comfort while simultaneously minimizing mechanical energy consumption for longer battery life. Similarly, in autonomous driving policy design, decision-makers wish to understand the trade-offs between multiple safety and performance attributes before committing to a policy. To address this gap, we propose the first framework for PBO with multiple objectives. Within this framework, we present dueling scalarized Thompson sampling (DSTS), a multi-objective generalization of the popular dueling Thompson algorithm, which may be of interest beyond the PBO setting. We evaluate DSTS across four synthetic test functions and two simulated exoskeleton personalization and driving policy design tasks, showing that it outperforms several benchmarks. Finally, we prove that DSTS is asymptotically consistent. As a direct consequence, this result provides, to our knowledge, the first convergence guarantee for dueling Thompson sampling in the PBO setting.

We introduce an algorithm that simplifies the construction of efficient estimators, making them accessible to a broader audience. 'Dimple' takes as input computer code representing a parameter of interest and outputs an efficient estimator. Unlike standard approaches, it does not require users to derive a functional derivative known as the efficient influence function. Dimple avoids this task by applying automatic differentiation to the statistical functional of interest. Doing so requires expressing this functional as a composition of primitives satisfying a novel differentiability condition. Dimple also uses this composition to determine the nuisances it must estimate. In software, primitives can be implemented independently of one another and reused across different estimation problems. We provide a proof-of-concept Python implementation and showcase through examples how it allows users to go from parameter specification to efficient estimation with just a few lines of code.

The Rasch model, a classical model in the item response theory, is widely used in psychometrics to model the relationship between individuals' latent traits and their binary responses on assessments or questionnaires. In this paper, we introduce a new likelihood-based estimator -- random pairing maximum likelihood estimator ($\mathsf{RP\text{-}MLE}$) and its bootstrapped variant multiple random pairing MLE ($\mathsf{MRP\text{-}MLE}$) that faithfully estimate the item parameters in the Rasch model. The new estimators have several appealing features compared to existing ones. First, both work for sparse observations, an increasingly important scenario in the big data era. Second, both estimators are provably minimax optimal in terms of finite sample $\ell_{\infty}$ estimation error. Lastly, $\mathsf{RP\text{-}MLE}$ admits precise distributional characterization that allows uncertainty quantification on the item parameters, e.g., construction of confidence intervals of the item parameters. The main idea underlying $\mathsf{RP\text{-}MLE}$ and $\mathsf{MRP\text{-}MLE}$ is to randomly pair user-item responses to form item-item comparisons. This is carefully designed to reduce the problem size while retaining statistical independence. We also provide empirical evidence of the efficacy of the two new estimators using both simulated and real data.