Global fits of physics models require efficient methods for exploring high-dimensional and/or multimodal posterior functions. We introduce a novel method for accelerating Markov Chain Monte Carlo (MCMC) sampling by pairing a Metropolis-Hastings algorithm with a diffusion model that can draw global samples with the aim of approximating the posterior. We briefly review diffusion models in the context of image synthesis before providing a streamlined diffusion model tailored towards low-dimensional data arrays. We then present our adapted Metropolis-Hastings algorithm which combines local proposals with global proposals taken from a diffusion model that is regularly trained on the samples produced during the MCMC run. Our approach leads to a significant reduction in the number of likelihood evaluations required to obtain an accurate representation of the Bayesian posterior across several analytic functions, as well as for a physical example based on a global analysis of parton distribution functions. Our method is extensible to other MCMC techniques, and we briefly compare our method to similar approaches based on normalizing flows. A code implementation can be found at https://github.com/NickHunt-Smith/MCMC-diffusion.

Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is employed to combine thermodynamic data from molecular dynamics (MD), melting point simulations, and phonon calculations, process these data, and yield a temperature-concentration phase diagram. The employed Bayesian framework yields us not only the free energies of different phases as functions of temperature and concentration but also the uncertainties of these free energies originating from statistical errors inherent to finite-length MD trajectories. Furthermore, it extrapolates the results of the finite-atom calculations to the infinite-atom limit and facilitates the choice of temperature, chemical potentials, and the number of atoms conducting the next simulation with which will be the most efficient in reducing the uncertainty of the phase diagram. The developed algorithm was successfully tested on two binary systems, Ge-Si and K-Na, in the full range of concentrations and temperatures.

The Knowledge Tracing (KT) task plays a crucial role in personalized learning, and its purpose is to predict student responses based on their historical practice behavior sequence. However, the KT task suffers from data sparsity, which makes it challenging to learn robust representations for students with few practice records and increases the risk of model overfitting. Therefore, in this paper, we propose a Cognition-Mode Aware Variational Representation Learning Framework (CMVF) that can be directly applied to existing KT methods. Our framework uses a probabilistic model to generate a distribution for each student, accounting for uncertainty in those with limited practice records, and estimate the student's distribution via variational inference (VI). In addition, we also introduce a cognition-mode aware multinomial distribution as prior knowledge that constrains the posterior student distributions learning, so as to ensure that students with similar cognition modes have similar distributions, avoiding overwhelming personalization for students with few practice records. At last, extensive experimental results confirm that CMVF can effectively aid existing KT methods in learning more robust student representations. Our code is available at https://github.com/zmy-9/CMVF.

Sampling from known probability distributions is a ubiquitous task in computational science, underlying calculations in domains from linguistics to biology and physics. Generative machine-learning (ML) models have emerged as a promising tool in this space, building on the success of this approach in applications such as image, text, and audio generation. Often, however, generative tasks in scientific domains have unique structures and features -- such as complex symmetries and the requirement of exactness guarantees -- that present both challenges and opportunities for ML. This Perspective outlines the advances in ML-based sampling motivated by lattice quantum field theory, in particular for the theory of quantum chromodynamics. Enabling calculations of the structure and interactions of matter from our most fundamental understanding of particle physics, lattice quantum chromodynamics is one of the main consumers of open-science supercomputing worldwide. The design of ML algorithms for this application faces profound challenges, including the necessity of scaling custom ML architectures to the largest supercomputers, but also promises immense benefits, and is spurring a wave of development in ML-based sampling more broadly. In lattice field theory, if this approach can realize its early promise it will be a transformative step towards first-principles physics calculations in particle, nuclear and condensed matter physics that are intractable with traditional approaches.

Slating a product for release often involves pitching journalists to run stories on your press release. Good media coverage often ensures greater product reach and drives audience engagement for those products. Hence, ensuring that those releases are pitched to the right journalists with relevant interests is crucial, since they receive several pitches daily. Keeping up with journalist beats and curating a media contacts list is often a huge and time-consuming task. This study proposes a model to automate and expedite the process by recommending suitable journalists to run media coverage on the press releases provided by the user.

Ordinary differential equations (ODEs), via their induced flow maps, provide a powerful framework to parameterize invertible transformations for the purpose of representing complex probability distributions. While such models have achieved enormous success in machine learning, particularly for generative modeling and density estimation, little is known about their statistical properties. This work establishes the first general nonparametric statistical convergence analysis for distribution learning via ODE models trained through likelihood maximization. We first prove a convergence theorem applicable to arbitrary velocity field classes $\mathcal{F}$ satisfying certain simple boundary constraints. This general result captures the trade-off between approximation error (`bias') and the complexity of the ODE model (`variance'). We show that the latter can be quantified via the $C^1$-metric entropy of the class $\mathcal F$. We then apply this general framework to the setting of $C^k$-smooth target densities, and establish nearly minimax-optimal convergence rates for two relevant velocity field classes $\mathcal F$: $C^k$ functions and neural networks. The latter is the practically important case of neural ODEs. Our proof techniques require a careful synthesis of (i) analytical stability results for ODEs, (ii) classical theory for sieved M-estimators, and (iii) recent results on approximation rates and metric entropies of neural network classes. The results also provide theoretical insight on how the choice of velocity field class, and the dependence of this choice on sample size $n$ (e.g., the scaling of width, depth, and sparsity of neural network classes), impacts statistical performance.

Dictionary learning methods continue to gain popularity for the solution of challenging inverse problems. In the dictionary learning approach, the computational forward model is replaced by a large dictionary of possible outcomes, and the problem is to identify the dictionary entries that best match the data, akin to traditional query matching in search engines. Sparse coding techniques are used to guarantee that the dictionary matching identifies only few of the dictionary entries, and dictionary compression methods are used to reduce the complexity of the matching problem. In this article, we propose a work flow to facilitate the dictionary matching process. First, the full dictionary is divided into subdictionaries that are separately compressed. The error introduced by the dictionary compression is handled in the Bayesian framework as a modeling error. Furthermore, we propose a new Bayesian data-driven group sparsity coding method to help identify subdictionaries that are not relevant for the dictionary matching. After discarding irrelevant subdictionaries, the dictionary matching is addressed as a deflated problem using sparse coding. The compression and deflation steps can lead to substantial decreases of the computational complexity. The effectiveness of compensating for the dictionary compression error and using the novel group sparsity promotion to deflate the original dictionary are illustrated by applying the methodology to real world problems, the glitch detection in the LIGO experiment and hyperspectral remote sensing.

While Evidence Theory (Demster-Shafer Theory, Belief Functions Theory) is being increasingly used in data fusion, its potentialities in the Social and Life Sciences are often obscured by lack of awareness of its distinctive features. With this paper we stress that Evidence Theory can express the uncertainty deriving from the fear that events may materialize, that one has not been able to figure out. By contrast, Probability Theory must limit itself to the possibilities that a decision-maker is currently envisaging. Subsequently, we illustrate how Dempster-Shafer's combination rule relates to Bayes' Theorem for various versions of Probability Theory and discuss which applications of Information Theory can be enhanced by Evidence Theory. Finally, we illustrate our claims with an example where Evidence Theory is used to make sense of the partially overlapping, partially contradictory solutions that appear in an auditing exercise.

This paper studies the cosine as basis function for the approximation of univariate and continuous functions without memory. This work studies a supervised learning to obtain the approximation coefficients, instead of using the Discrete Cosine Transform (DCT). Due to the finite dynamics and orthogonality of the cosine basis functions, simple gradient algorithms, such as the Normalized Least Mean Squares (NLMS), can benefit from it and present a controlled and predictable convergence time and error misadjustment. Due to its simplicity, the proposed technique ranks as the best in terms of learning quality versus complexity, and it is presented as an attractive technique to be used in more complex supervised learning systems. Simulations illustrate the performance of the approach. This paper celebrates the 50th anniversary of the publication of the DCT by Nasir Ahmed in 1973.

We outline how to create a mechanism that provides an optimal way to elicit, from an arbitrary group of experts, the probability of the truth of an arbitrary logical proposition together with collective information that has an explicit form and interprets this probability. Namely, we provide strong arguments for the possibility of the development of a self-resolving prediction market with play money that incentivizes direct information exchange between experts. Such a system could, in particular, motivate simultaneously many experts to collectively solve scientific or medical problems in a very efficient manner. We also note that in our considerations, experts are not assumed to be Bayesian.