Pervasive across diverse domains, stochastic systems exhibit fluctuations in processes ranging from molecular dynamics to climate phenomena. The Langevin equation has served as a common mathematical model for studying such systems, enabling predictions of their temporal evolution and analyses of thermodynamic quantities, including absorbed heat, work done on the system, and entropy production. However, inferring the Langevin equation from observed trajectories remains challenging, particularly for nonlinear and high-dimensional systems. In this study, we present a comprehensive framework that employs Bayesian neural networks for inferring Langevin equations in both overdamped and underdamped regimes. Our framework first provides the drift force and diffusion matrix separately and then combines them to construct the Langevin equation. By providing a distribution of predictions instead of a single value, our approach allows us to assess prediction uncertainties, which can prevent potential misunderstandings and erroneous decisions about the system. We demonstrate the effectiveness of our framework in inferring Langevin equations for various scenarios including a neuron model and microscopic engine, highlighting its versatility and potential impact.

In advancing the understanding of decision-making processes, Inverse Reinforcement Learning (IRL) have proven instrumental in reconstructing animal's multiple intentions amidst complex behaviors. Given the recent development of a continuous-time multi-intention IRL framework, there has been persistent inquiry into inferring discrete time-varying rewards with IRL. To tackle the challenge, we introduce Latent (Markov) Variable Inverse Q-learning (L(M)V-IQL), a novel class of IRL algorthms tailored for accommodating discrete intrinsic reward functions. Leveraging an Expectation-Maximization approach, we cluster observed expert trajectories into distinct intentions and independently solve the IRL problem for each. Demonstrating the efficacy of L(M)V-IQL through simulated experiments and its application to different real mouse behavior datasets, our approach surpasses current benchmarks in animal behavior prediction, producing interpretable reward functions. This advancement holds promise for neuroscience and cognitive science, contributing to a deeper understanding of decision-making and uncovering underlying brain mechanisms.

Ecological rationality refers to the notion that humans are rational agents adapted to their environment. However, testing this theory remains challenging due to two reasons: the difficulty in defining what tasks are ecologically valid and building rational models for these tasks. In this work, we demonstrate that large language models can generate cognitive tasks, specifically category learning tasks, that match the statistics of real-world tasks, thereby addressing the first challenge. We tackle the second challenge by deriving rational agents adapted to these tasks using the framework of meta-learning, leading to a class of models called ecologically rational meta-learned inference (ERMI). ERMI quantitatively explains human data better than seven other cognitive models in two different experiments. It additionally matches human behavior on a qualitative level: (1) it finds the same tasks difficult that humans find difficult, (2) it becomes more reliant on an exemplar-based strategy for assigning categories with learning, and (3) it generalizes to unseen stimuli in a human-like way. Furthermore, we show that ERMI's ecologically valid priors allow it to achieve state-of-the-art performance on the OpenML-CC18 classification benchmark.

The expected loss is an upper bound to the model generalization error which admits robust PAC-Bayes bounds for learning. However, loss minimization is known to ignore misspecification, where models cannot exactly reproduce observations. This leads to significant underestimates of parameter uncertainties in the large data, or underparameterized, limit. We analyze the generalization error of near-deterministic, misspecified and underparametrized surrogate models, a regime of broad relevance in science and engineering. We show posterior distributions must cover every training point to avoid a divergent generalization error and derive an ensemble {ansatz} that respects this constraint, which for linear models incurs minimal overhead. The efficient approach is demonstrated on model problems before application to high dimensional datasets in atomistic machine learning. Parameter uncertainties from misspecification survive in the underparametrized limit, giving accurate prediction and bounding of test errors.

Bayesian optimisation requires fitting a Gaussian process model, which in turn requires specifying hyperparameters - most of the theoretical literature assumes those hyperparameters are known. The commonly used maximum likelihood estimator for hyperparameters of the Gaussian process is consistent only if the data fills the space uniformly, which does not have to be the case in Bayesian optimisation. Since no guarantees exist regarding the correctness of hyperparameter estimation, and those hyperparameters can significantly affect the Gaussian process fit, theoretical analysis of Bayesian optimisation with unknown hyperparameters is very challenging. Previously proposed algorithms with the no-regret property were only able to handle the special case of unknown lengthscales, reproducing kernel Hilbert space norm and applied only to the frequentist case. We propose a novel algorithm, HE-GP-UCB, which is the first algorithm enjoying the no-regret property in the case of unknown hyperparameters of arbitrary form, and which supports both Bayesian and frequentist settings. Our proof idea is novel and can easily be extended to other variants of Bayesian optimisation. We show this by extending our algorithm to the adversarially robust optimisation setting under unknown hyperparameters. Finally, we empirically evaluate our algorithm on a set of toy problems and show that it can outperform the maximum likelihood estimator.

A major challenge in sample-based inference (SBI) for Bayesian neural networks is the size and structure of the networks' parameter space. Our work shows that successful SBI is possible by embracing the characteristic relationship between weight and function space, uncovering a systematic link between overparameterization and the difficulty of the sampling problem. Through extensive experiments, we establish practical guidelines for sampling and convergence diagnosis. As a result, we present a Bayesian deep ensemble approach as an effective solution with competitive performance and uncertainty quantification.

Activity detection is an important task in the next generation grant-free multiple access. While there are a number of existing algorithms designed for this purpose, they mostly require precise information about the network, such as large-scale fading coefficients, small-scale fading channel statistics, noise variance at the access points, and user activity probability. Acquiring these information would take a significant overhead and their estimated values might not be accurate. This problem is even more severe in cell-free networks as there are many of these parameters to be acquired. Therefore, this paper sets out to investigate the activity detection problem without the above-mentioned information. In order to handle so many unknown parameters, this paper employs the Bayesian approach, where the unknown variables are endowed with prior distributions which effectively act as regularizations. Together with the likelihood function, a maximum a posteriori (MAP) estimator and a variational inference algorithm are derived. Extensive simulations demonstrate that the proposed methods, even without the knowledge of these system parameters, perform better than existing state-of-the-art methods, such as covariance-based and approximate message passing methods.

Uncertainty estimation is increasingly attractive for improving the reliability of neural networks. In this work, we present novel credal-set interval neural networks (CreINNs) designed for classification tasks. CreINNs preserve the traditional interval neural network structure, capturing weight uncertainty through deterministic intervals, while forecasting credal sets using the mathematical framework of probability intervals. Experimental validations on an out-of-distribution detection benchmark (CIFAR10 vs SVHN) showcase that CreINNs outperform epistemic uncertainty estimation when compared to variational Bayesian neural networks (BNNs) and deep ensembles (DEs). Furthermore, CreINNs exhibit a notable reduction in computational complexity compared to variational BNNs and demonstrate smaller model sizes than DEs.

Traditionally, graph neural networks have been trained using a single observed graph. However, the observed graph represents only one possible realization. In many applications, the graph may encounter uncertainties, such as having erroneous or missing edges, as well as edge weights that provide little informative value. To address these challenges and capture additional information previously absent in the observed graph, we introduce latent variables to parameterize and generate multiple graphs. We obtain the maximum likelihood estimate of the network parameters in an Expectation-Maximization (EM) framework based on the multiple graphs. Specifically, we iteratively determine the distribution of the graphs using a Markov Chain Monte Carlo (MCMC) method, incorporating the principles of PAC-Bayesian theory. Numerical experiments demonstrate improvements in performance against baseline models on node classification for heterogeneous graphs and graph regression on chemistry datasets.

This paper describes a family of seasonal and non-seasonal time series models that can be viewed as generalisations of additive and multiplicative exponential smoothing models, to model series that grow faster than linear but slower than exponential. Their development is motivated by fast-growing, volatile time series. In particular, our models have a global trend that can smoothly change from additive to multiplicative, and is combined with a linear local trend. Seasonality when used is multiplicative in our models, and the error is always additive but is heteroscedastic and can grow through a parameter sigma. We leverage state-of-the-art Bayesian fitting techniques to accurately fit these models that are more complex and flexible than standard exponential smoothing models. When applied to the M3 competition data set, our models outperform the best algorithms in the competition as well as other benchmarks, thus achieving to the best of our knowledge the best results of per-series univariate methods on this dataset in the literature. An open-source software package of our method is available.