We study sampling problems associated with potentials that lack smoothness. The potentials can be either convex or non-convex. Departing from the standard smooth setting, the potentials are only assumed to be weakly smooth or non-smooth, or the summation of multiple such functions. We develop a sampling algorithm that resembles proximal algorithms in optimization for this challenging sampling task. Our algorithm is based on a special case of Gibbs sampling known as the alternating sampling framework (ASF). The key contribution of this work is a practical realization of the ASF based on rejection sampling for both non-convex and convex potentials that are not necessarily smooth. In almost all the cases of sampling considered in this work, our proximal sampling algorithm achieves better complexity than all existing methods.

Numerical simulations of high energy-density experiments require equation of state (EOS) models that relate a material's thermodynamic state variables -- specifically pressure, volume/density, energy, and temperature. EOS models are typically constructed using a semi-empirical parametric methodology, which assumes a physics-informed functional form with many tunable parameters calibrated using experimental/simulation data. Since there are inherent uncertainties in the calibration data (parametric uncertainty) and the assumed functional EOS form (model uncertainty), it is essential to perform uncertainty quantification (UQ) to improve confidence in the EOS predictions. Model uncertainty is challenging for UQ studies since it requires exploring the space of all possible physically consistent functional forms. Thus, it is often neglected in favor of parametric uncertainty, which is easier to quantify without violating thermodynamic laws. This work presents a data-driven machine learning approach to constructing EOS models that naturally captures model uncertainty while satisfying the necessary thermodynamic consistency and stability constraints. We propose a novel framework based on physics-informed Gaussian process regression (GPR) that automatically captures total uncertainty in the EOS and can be jointly trained on both simulation and experimental data sources. A GPR model for the shock Hugoniot is derived and its uncertainties are quantified using the proposed framework. We apply the proposed model to learn the EOS for the diamond solid state of carbon, using both density functional theory data and experimental shock Hugoniot data to train the model and show that the prediction uncertainty reduces by considering the thermodynamic constraints.

Statistical machine learning methods often face the challenge of limited data available from the population of interest. One remedy is to leverage data from auxiliary source populations, which share some conditional distributions or are linked in other ways with the target domain. Techniques leveraging such \emph{dataset shift} conditions are known as \emph{domain adaptation} or \emph{transfer learning}. Despite extensive literature on dataset shift, limited works address how to efficiently use the auxiliary populations to improve the accuracy of risk evaluation for a given machine learning task in the target population. In this paper, we study the general problem of efficiently estimating target population risk under various dataset shift conditions, leveraging semiparametric efficiency theory. We consider a general class of dataset shift conditions, which includes three popular conditions -- covariate, label and concept shift -- as special cases. We allow for partially non-overlapping support between the source and target populations. We develop efficient and multiply robust estimators along with a straightforward specification test of these dataset shift conditions. We also derive efficiency bounds for two other dataset shift conditions, posterior drift and location-scale shift. Simulation studies support the efficiency gains due to leveraging plausible dataset shift conditions.

We focus on the problem of uncertainty informed allocation of medical resources (vaccines) to heterogeneous populations for managing epidemic spread. We tackle two related questions: (1) For a compartmental ordinary differential equation (ODE) model of epidemic spread, how can we estimate and integrate parameter uncertainty into resource allocation decisions? (2) How can we computationally handle both nonlinear ODE constraints and parameter uncertainties for a generic stochastic optimization problem for resource allocation? To the best of our knowledge current literature does not fully resolve these questions. Here, we develop a data-driven approach to represent parameter uncertainty accurately and tractably in a novel stochastic optimization problem formulation. We first generate a tractable scenario set by estimating the distribution on ODE model parameters using Bayesian inference with Gaussian processes. Next, we develop a parallelized solution algorithm that accounts for scenario-dependent nonlinear ODE constraints. Our scenario-set generation procedure and solution approach are flexible in that they can handle any compartmental epidemiological ODE model. Our computational experiments on two different non-linear ODE models (SEIR and SEPIHR) indicate that accounting for uncertainty in key epidemiological parameters can improve the efficacy of time-critical allocation decisions by 4-8%. This improvement can be attributed to data-driven and optimal (strategic) nature of vaccine allocations, especially in the early stages of the epidemic when the allocation strategy can crucially impact the long-term trajectory of the disease.

Structural causal models (SCMs) are widely used in various disciplines to represent causal relationships among variables in complex systems. Unfortunately, the true underlying directed acyclic graph (DAG) structure is often unknown, and determining it from observational or interventional data remains a challenging task. However, in many situations, the end goal is to identify changes (shifts) in causal mechanisms between related SCMs rather than recovering the entire underlying DAG structure. Examples include analyzing gene regulatory network structure changes between healthy and cancerous individuals or understanding variations in biological pathways under different cellular contexts. This paper focuses on identifying $\textit{functional}$ mechanism shifts in two or more related SCMs over the same set of variables -- $\textit{without estimating the entire DAG structure of each SCM}$. Prior work under this setting assumed linear models with Gaussian noises; instead, in this work we assume that each SCM belongs to the more general class of nonlinear additive noise models (ANMs). A key contribution of this work is to show that the Jacobian of the score function for the $\textit{mixture distribution}$ allows for identification of shifts in general non-parametric functional mechanisms. Once the shifted variables are identified, we leverage recent work to estimate the structural differences, if any, for the shifted variables. Experiments on synthetic and real-world data are provided to showcase the applicability of this approach.

Large Language Models (LLMs) exhibit exceptional abilities for causal analysis between concepts in numerous societally impactful domains, including medicine, science, and law. Recent research on LLM performance in various causal discovery and inference tasks has given rise to a new ladder in the classical three-stage framework of causality. In this paper, we advance the current research of LLM-driven causal discovery by proposing a novel framework that combines knowledge-based LLM causal analysis with data-driven causal structure learning. To make LLM more than a query tool and to leverage its power in discovering natural and new laws of causality, we integrate the valuable LLM expertise on existing causal mechanisms into statistical analysis of objective data to build a novel and practical baseline for causal structure learning. We introduce a universal set of prompts designed to extract causal graphs from given variables and assess the influence of LLM prior causality on recovering causal structures from data. We demonstrate the significant enhancement of LLM expertise on the quality of recovered causal structures from data, while also identifying critical challenges and issues, along with potential approaches to address them. As a pioneering study, this paper aims to emphasize the new frontier that LLMs are opening for classical causal discovery and inference, and to encourage the widespread adoption of LLM capabilities in data-driven causal analysis.

Several recent studies have reported negative results when using heteroskedastic neural regression models to model real-world data. In particular, for overparameterized models, the mean and variance networks are powerful enough to either fit every single data point (while shrinking the predicted variances to zero), or to learn a constant prediction with an output variance exactly matching every predicted residual (i.e., explaining the targets as pure noise). This paper studies these difficulties from the perspective of statistical physics. We show that the observed instabilities are not specific to any neural network architecture but are already present in a field theory of an overparameterized conditional Gaussian likelihood model. Under light assumptions, we derive a nonparametric free energy that can be solved numerically. The resulting solutions show excellent qualitative agreement with empirical model fits on real-world data and, in particular, prove the existence of phase transitions, i.e., abrupt, qualitative differences in the behaviors of the regressors upon varying the regularization strengths on the two networks. Our work thus provides a theoretical explanation for the necessity to carefully regularize heteroskedastic regression models. Moreover, the insights from our theory suggest a scheme for optimizing this regularization which is quadratically more efficient than the naive approach.

Perception algorithms that provide estimates of their uncertainty are crucial to the development of autonomous robots that can operate in challenging and uncontrolled environments. Such perception algorithms provide the means for having risk-aware robots that reason about the probability of successfully completing a task when planning. There exist perception algorithms that come with models of their uncertainty; however, these models are often developed with assumptions, such as perfect data associations, that do not hold in the real world. Hence the resultant estimated uncertainty is a weak lower bound. To tackle this problem we present introspective perception - a novel approach for predicting accurate estimates of the uncertainty of perception algorithms deployed on mobile robots. By exploiting sensing redundancy and consistency constraints naturally present in the data collected by a mobile robot, introspective perception learns an empirical model of the error distribution of perception algorithms in the deployment environment and in an autonomously supervised manner. In this paper, we present the general theory of introspective perception and demonstrate successful implementations for two different perception tasks. We provide empirical results on challenging real-robot data for introspective stereo depth estimation and introspective visual simultaneous localization and mapping and show that they learn to predict their uncertainty with high accuracy and leverage this information to significantly reduce state estimation errors for an autonomous mobile robot.

There is a longstanding interest in capturing the error behaviour of object detectors by finding images where their performance is likely to be unsatisfactory. In real-world applications such as autonomous driving, it is also crucial to characterise potential failures beyond simple requirements of detection performance. For example, a missed detection of a pedestrian close to an ego vehicle will generally require closer inspection than a missed detection of a car in the distance. The problem of predicting such potential failures at test time has largely been overlooked in the literature and conventional approaches based on detection uncertainty fall short in that they are agnostic to such fine-grained characterisation of errors. In this work, we propose to reformulate the problem of finding "hard" images as a query-based hard image retrieval task, where queries are specific definitions of "hardness", and offer a simple and intuitive method that can solve this task for a large family of queries. Our method is entirely post-hoc, does not require ground-truth annotations, is independent of the choice of a detector, and relies on an efficient Monte Carlo estimation that uses a simple stochastic model in place of the ground-truth. We show experimentally that it can be applied successfully to a wide variety of queries for which it can reliably identify hard images for a given detector without any labelled data. We provide results on ranking and classification tasks using the widely used RetinaNet, Faster-RCNN, Mask-RCNN, and Cascade Mask-RCNN object detectors. The code for this project is available at https://github.com/fiveai/hardest.

Fast development in science and technology has driven the need for proper statistical tools to capture special data features such as abrupt changes or sharp contrast. Many applications in the data science seek spatiotemporal reconstruction from a sequence of time-dependent objects with discontinuity or singularity, e.g. dynamic computerized tomography (CT) images with edges. Traditional methods based on Gaussian processes (GP) may not provide satisfactory solutions since they tend to offer over-smooth prior candidates. Recently, Besov process (BP) defined by wavelet expansions with random coefficients has been proposed as a more appropriate prior for this type of Bayesian inverse problems. While BP outperforms GP in imaging analysis to produce edge-preserving reconstructions, it does not automatically incorporate temporal correlation inherited in the dynamically changing images. In this paper, we generalize BP to the spatiotemporal domain (STBP) by replacing the random coefficients in the series expansion with stochastic time functions following Q-exponential process which governs the temporal correlation strength. Mathematical and statistical properties about STBP are carefully studied. A white-noise representation of STBP is also proposed to facilitate the point estimation through maximum a posterior (MAP) and the uncertainty quantification (UQ) by posterior sampling. Two limited-angle CT reconstruction examples and a highly non-linear inverse problem involving Navier-Stokes equation are used to demonstrate the advantage of the proposed STBP in preserving spatial features while accounting for temporal changes compared with the classic STGP and a time-uncorrelated approach.