The swift progression of machine learning (ML) has not gone unnoticed in the realm of statistical mechanics. ML techniques have attracted attention by the classical density-functional theory (DFT) community, as they enable discovery of free-energy functionals to determine the equilibrium-density profile of a many-particle system. Within DFT, the external potential accounts for the interaction of the many-particle system with an external field, thus, affecting the density distribution. In this context, we introduce a statistical-learning framework to infer the external potential exerted on a many-particle system. We combine a Bayesian inference approach with the classical DFT apparatus to reconstruct the external potential, yielding a probabilistic description of the external potential functional form with inherent uncertainty quantification. Our framework is exemplified with a grand-canonical one-dimensional particle ensemble with excluded volume interactions in a confined geometry. The required training dataset is generated using a Monte Carlo (MC) simulation where the external potential is applied to the grand-canonical ensemble. The resulting particle coordinates from the MC simulation are fed into the learning framework to uncover the external potential. This eventually allows us to compute the equilibrium density profile of the system by using the tools of DFT. Our approach benchmarks the inferred density against the exact one calculated through the DFT formulation with the true external potential. The proposed Bayesian procedure accurately infers the external potential and the density profile. We also highlight the external-potential uncertainty quantification conditioned on the amount of available simulated data. The seemingly simple case study introduced in this work might serve as a prototype for studying a wide variety of applications, including adsorption and capillarity.

Score-based methods for learning Bayesain networks(BN) aim to maximizing the global score functions. However, if local variables have direct and indirect dependence simultaneously, the global optimization on score functions misses edges between variables with indirect dependent relationship, of which scores are smaller than those with direct dependent relationship. In this paper, we present an identifiability condition based on a determined subset of parents to identify the underlying DAG. By the identifiability condition, we develop a two-phase algorithm namely optimal-tuning (OT) algorithm to locally amend the global optimization. In the optimal phase, an optimization problem based on first-order Hilbert-Schmidt independence criterion (HSIC) gives an estimated skeleton as the initial determined parents subset. In the tuning phase, the skeleton is locally tuned by deletion, addition and DAG-formalization strategies using the theoretically proved incremental properties of high-order HSIC. Numerical experiments for different synthetic datasets and real-world datasets show that the OT algorithm outperforms existing methods. Especially in Sigmoid Mix model with the size of the graph being ${\rm\bf d=40}$, the structure intervention distance (SID) of the OT algorithm is 329.7 smaller than the one obtained by CAM, which indicates that the graph estimated by the OT algorithm misses fewer edges compared with CAM.Source code of the OT algorithm is available at https://github.com/YafeiannWang/optimal-tune-algorithm.

Uncertainty quantification and robustness to distribution shifts are important goals in machine learning and artificial intelligence. Although Bayesian Neural Networks (BNNs) allow for uncertainty in the predictions to be assessed, different sources of uncertainty are indistinguishable. We present Imprecise Bayesian Neural Networks (IBNNs); they generalize and overcome some of the drawbacks of standard BNNs. These latter are trained using a single prior and likelihood distributions, whereas IBNNs are trained using credal prior and likelihood sets. They allow to distinguish between aleatoric and epistemic uncertainties, and to quantify them. In addition, IBNNs are more robust than BNNs to prior and likelihood misspecification, and to distribution shift. They can also be used to compute sets of outcomes that enjoy probabilistic guarantees. We apply IBNNs to two case studies. One, for motion prediction in autonomous driving scenarios, and two, to model blood glucose and insulin dynamics for artificial pancreas control. We show that IBNNs performs better when compared to an ensemble of BNNs benchmark.

Many components of data analysis in high energy physics and beyond require morphing one dataset into another. This is commonly solved via reweighting, but there are many advantages of preserving weights and shifting the data points instead. Normalizing flows are machine learning models with impressive precision on a variety of particle physics tasks. Naively, normalizing flows cannot be used for morphing because they require knowledge of the probability density of the starting dataset. In most cases in particle physics, we can generate more examples, but we do not know densities explicitly. We propose a protocol called flows for flows for training normalizing flows to morph one dataset into another even if the underlying probability density of neither dataset is known explicitly. This enables a morphing strategy trained with maximum likelihood estimation, a setup that has been shown to be highly effective in related tasks. We study variations on this protocol to explore how far the data points are moved to statistically match the two datasets. Furthermore, we show how to condition the learned flows on particular features in order to create a morphing function for every value of the conditioning feature. For illustration, we demonstrate flows for flows for toy examples as well as a collider physics example involving dijet events

Existing research has either adapted the Probably Approximately Correct (PAC) Bayesian framework for federated learning (FL) or used information-theoretic PAC-Bayesian bounds while introducing their theorems, but few considering the non-IID challenges in FL. Our work presents the first non-vacuous federated PAC-Bayesian bound tailored for non-IID local data. This bound assumes unique prior knowledge for each client and variable aggregation weights. We also introduce an objective function and an innovative Gibbs-based algorithm for the optimization of the derived bound. The results are validated on real-world datasets.

A set of variables is the Markov blanket of a random variable if it contains all the information needed for predicting the variable. If the blanket cannot be reduced without losing useful information, it is called a Markov boundary. Identifying the Markov boundary of a random variable is advantageous because all variables outside the boundary are superfluous. Hence, the Markov boundary provides an optimal feature set. However, learning the Markov boundary from data is challenging for two reasons. If one or more variables are removed from the Markov boundary, variables outside the boundary may start providing information. Conversely, variables within the boundary may stop providing information. The true role of each candidate variable is only manifesting when the Markov boundary has been identified. In this paper, we propose a new Tsetlin Machine (TM) feedback scheme that supplements Type I and Type II feedback. The scheme introduces a novel Finite State Automaton - a Context-Specific Independence Automaton. The automaton learns which features are outside the Markov boundary of the target, allowing them to be pruned from the TM during learning. We investigate the new scheme empirically, showing how it is capable of exploiting context-specific independence to find Markov boundaries. Further, we provide a theoretical analysis of convergence. Our approach thus connects the field of Bayesian networks (BN) with TMs, potentially opening up for synergies when it comes to inference and learning, including TM-produced Bayesian knowledge bases and TM-based Bayesian inference.

We consider the classical problem of learning, with arbitrary accuracy, the natural parameters of a $k$-parameter truncated \textit{minimal} exponential family from i.i.d. samples in a computationally and statistically efficient manner. We focus on the setting where the support as well as the natural parameters are appropriately bounded. While the traditional maximum likelihood estimator for this class of exponential family is consistent, asymptotically normal, and asymptotically efficient, evaluating it is computationally hard. In this work, we propose a novel loss function and a computationally efficient estimator that is consistent as well as asymptotically normal under mild conditions. We show that, at the population level, our method can be viewed as the maximum likelihood estimation of a re-parameterized distribution belonging to the same class of exponential family. Further, we show that our estimator can be interpreted as a solution to minimizing a particular Bregman score as well as an instance of minimizing the \textit{surrogate} likelihood. We also provide finite sample guarantees to achieve an error (in $\ell_2$-norm) of $\alpha$ in the parameter estimation with sample complexity $O({\sf poly}(k)/\alpha^2)$. Our method achives the order-optimal sample complexity of $O({\sf log}(k)/\alpha^2)$ when tailored for node-wise-sparse Markov random fields. Finally, we demonstrate the performance of our estimator via numerical experiments.

Training energy-based models (EBMs) with maximum likelihood estimation on high-dimensional data can be both challenging and time-consuming. As a result, there a noticeable gap in sample quality between EBMs and other generative frameworks like GANs and diffusion models. To close this gap, inspired by the recent efforts of learning EBMs by maximimizing diffusion recovery likelihood (DRL), we propose cooperative diffusion recovery likelihood (CDRL), an effective approach to tractably learn and sample from a series of EBMs defined on increasingly noisy versons of a dataset, paired with an initializer model for each EBM. At each noise level, the initializer model learns to amortize the sampling process of the EBM, and the two models are jointly estimated within a cooperative training framework. Samples from the initializer serve as starting points that are refined by a few sampling steps from the EBM. With the refined samples, the EBM is optimized by maximizing recovery likelihood, while the initializer is optimized by learning from the difference between the refined samples and the initial samples. We develop a new noise schedule and a variance reduction technique to further improve the sample quality. Combining these advances, we significantly boost the FID scores compared to existing EBM methods on CIFAR-10 and ImageNet 32x32, with a 2x speedup over DRL. In addition, we extend our method to compositional generation and image inpainting tasks, and showcase the compatibility of CDRL with classifier-free guidance for conditional generation, achieving similar trade-offs between sample quality and sample diversity as in diffusion models.

The paper presents the main characteristics and a preliminary implementation of a novel computational framework named CompLog. Inspired by probabilistic programming systems like ProbLog, CompLog builds upon the inferential mechanisms proposed by Simplicity Theory, relying on the computation of two Kolmogorov complexities (here implemented as min-path searches via ASP programs) rather than probabilistic inference. The proposed system enables users to compute ex-post and ex-ante measures of unexpectedness of a certain situation, mapping respectively to posterior and prior subjective probabilities. The computation is based on the specification of world and mental models by means of causal and descriptive relations between predicates weighted by complexity. The paper illustrates a few examples of application: generating relevant descriptions, and providing alternative approaches to disjunction and to negation.

Whether and how data scientists, statisticians and modellers should be accountable for the AI systems they develop remains a controversial and highly debated topic, especially given the complexity of AI systems and the difficulties in comparing and synthesising competing claims arising from their deployment for data analysis. This paper proposes to address this issue by decreasing the opacity and heightening the accountability of decision making using AI systems, through the explicit acknowledgement of the statistical foundations that underpin their development and the ways in which these dictate how their results should be interpreted and acted upon by users. In turn, this enhances (1) the responsiveness of the models to feedback, (2) the quality and meaning of uncertainty on their outputs and (3) their transparency to evaluation. To exemplify this approach, we extend Posterior Belief Assessment to offer a route to belief ownership from complex and competing AI structures. We argue that this is a significant way to bring ethical considerations into mathematical reasoning, and to implement ethical AI in statistical practice. We demonstrate these ideas within the context of competing models used to advise the UK government on the spread of the Omicron variant of COVID-19 during December 2021.