Uncertainty quantification is a central challenge in reliable and trustworthy machine learning. Naive measures such as last-layer scores are well-known to yield overconfident estimates in the context of overparametrized neural networks. Several methods, ranging from temperature scaling to different Bayesian treatments of neural networks, have been proposed to mitigate overconfidence, most often supported by the numerical observation that they yield better calibrated uncertainty measures. In this work, we provide a sharp comparison between popular uncertainty measures for binary classification in a mathematically tractable model for overparametrized neural networks: the random features model. We discuss a trade-off between classification accuracy and calibration, unveiling a double descent like behavior in the calibration curve of optimally regularized estimators as a function of overparametrization. This is in contrast with the empirical Bayes method, which we show to be well calibrated in our setting despite the higher generalization error and overparametrization.

Existing models in cognitive science typically assume human categorization as graded generalization behavior in a multidimensional psychological space. However, category representations in these models may suffer from the curse of dimensionality in a natural setting. People generally rely on a tractable yet sufficient set of features to understand the complex environment. We propose a rational model of categorization based on a hierarchical mixture of probabilistic principal components, that simultaneously learn category representations and an economical collection of features. The model captures dimensional biases in human categorization and supports zero-shot learning. We further exploit a generative process within a low-dimensional latent space to provide a better account of categorization with high-dimensional stimuli.

Probabilistic graphical models have become an important unsupervised learning tool for detecting network structures for a variety of problems, including the estimation of functional neuronal connectivity from two-photon calcium imaging data. However, in the context of calcium imaging, technological limitations only allow for partially overlapping layers of neurons in a brain region of interest to be jointly recorded. In this case, graph estimation for the full data requires inference for edge selection when many pairs of neurons have no simultaneous observations. This leads to the Graph Quilting problem, which seeks to estimate a graph in the presence of block-missingness in the empirical covariance matrix. Solutions for the Graph Quilting problem have previously been studied for Gaussian graphical models; however, neural activity data from calcium imaging are often non-Gaussian, thereby requiring a more flexible modeling approach. Thus, in our work, we study two approaches for nonparanormal Graph Quilting based on the Gaussian copula graphical model, namely a maximum likelihood procedure and a low-rank based framework. We provide theoretical guarantees on edge recovery for the former approach under similar conditions to those previously developed for the Gaussian setting, and we investigate the empirical performance of both methods using simulations as well as real data calcium imaging data. Our approaches yield more scientifically meaningful functional connectivity estimates compared to existing Gaussian graph quilting methods for this calcium imaging data set.

Physics is a field of science that has traditionally used the scientific method to answer questions about why natural phenomena occur and to make testable models that explain the phenomena. Discovering equations, laws and principles that are invariant, robust and causal explanations of the world has been fundamental in physical sciences throughout the centuries. Discoveries emerge from observing the world and, when possible, performing interventional studies in the system under study. With the advent of big data and the use of data-driven methods, causal and equation discovery fields have grown and made progress in computer science, physics, statistics, philosophy, and many applied fields. All these domains are intertwined and can be used to discover causal relations, physical laws, and equations from observational data. This paper reviews the concepts, methods, and relevant works on causal and equation discovery in the broad field of Physics and outlines the most important challenges and promising future lines of research. We also provide a taxonomy for observational causal and equation discovery, point out connections, and showcase a complete set of case studies in Earth and climate sciences, fluid dynamics and mechanics, and the neurosciences. This review demonstrates that discovering fundamental laws and causal relations by observing natural phenomena is being revolutionised with the efficient exploitation of observational data, modern machine learning algorithms and the interaction with domain knowledge. Exciting times are ahead with many challenges and opportunities to improve our understanding of complex systems.

Federated Learning (FL) is a distributed learning scheme to train a shared model across clients. One common and fundamental challenge in FL is that the sets of data across clients could be non-identically distributed and have different sizes. Personalized Federated Learning (PFL) attempts to solve this challenge via locally adapted models. In this work, we present a novel framework for PFL based on hierarchical Bayesian modeling and variational inference. A global model is introduced as a latent variable to augment the joint distribution of clients' parameters and capture the common trends of different clients, optimization is derived based on the principle of maximizing the marginal likelihood and conducted using variational expectation maximization. Our algorithm gives rise to a closed-form estimation of a confidence value which comprises the uncertainty of clients' parameters and local model deviations from the global model. The confidence value is used to weigh clients' parameters in the aggregation stage and adjust the regularization effect of the global model. We evaluate our method through extensive empirical studies on multiple datasets. Experimental results show that our approach obtains competitive results under mild heterogeneous circumstances while significantly outperforming state-of-the-art PFL frameworks in highly heterogeneous settings. Our code is available at https://github.com/JunyiZhu-AI/confidence_aware_PFL.

Standard model-based reinforcement learning (MBRL) approaches fit a transition model of the environment to all past experience, but this wastes model capacity on data that is irrelevant for policy improvement. We instead propose a new "transition occupancy matching" (TOM) objective for MBRL model learning: a model is good to the extent that the current policy experiences the same distribution of transitions inside the model as in the real environment. We derive TOM directly from a novel lower bound on the standard reinforcement learning objective. To optimize TOM, we show how to reduce it to a form of importance weighted maximum-likelihood estimation, where the automatically computed importance weights identify policy-relevant past experiences from a replay buffer, enabling stable optimization. TOM thus offers a plug-and-play model learning sub-routine that is compatible with any backbone MBRL algorithm. On various Mujoco continuous robotic control tasks, we show that TOM successfully focuses model learning on policy-relevant experience and drives policies faster to higher task rewards than alternative model learning approaches. Code can be found on our project website: penn-pal-lab.github.io/TOM/

Polar slice sampling (Roberts & Rosenthal, 2002) is a Markov chain approach for approximate sampling of distributions that is difficult, if not impossible, to implement efficiently, but behaves provably well with respect to the dimension. By updating the directional and radial components of chain iterates separately, we obtain a family of samplers that mimic polar slice sampling, and yet can be implemented efficiently. Numerical experiments in a variety of settings indicate that our proposed algorithm outperforms the two most closely related approaches, elliptical slice sampling (Murray et al., 2010) and hit-and-run uniform slice sampling (MacKay, 2003). We prove the well-definedness and convergence of our methods under suitable assumptions on the target distribution.

Conventional Bayesian Neural Networks (BNNs) cannot leverage unlabelled data to improve their predictions. To overcome this limitation, we introduce Self-Supervised Bayesian Neural Networks, which use unlabelled data to learn improved prior predictive distributions by maximising an evidence lower bound during an unsupervised pre-training step. With a novel methodology developed to better understand prior predictive distributions, we then show that self-supervised prior predictives capture image semantics better than conventional BNN priors. In our empirical evaluations, we see that self-supervised BNNs offer the label efficiency of self-supervised methods and the uncertainty estimates of Bayesian methods, particularly outperforming conventional BNNs in low-to-medium data regimes.

Recently, reward-conditioned reinforcement learning (RCRL) has gained popularity due to its simplicity, flexibility, and off-policy nature. However, we will show that current RCRL approaches are fundamentally limited and fail to address two critical challenges of RCRL -- improving generalization on high reward-to-go (RTG) inputs, and avoiding out-of-distribution (OOD) RTG queries during testing time. To address these challenges when training vanilla RCRL architectures, we propose Bayesian Reparameterized RCRL (BR-RCRL), a novel set of inductive biases for RCRL inspired by Bayes' theorem. BR-RCRL removes a core obstacle preventing vanilla RCRL from generalizing on high RTG inputs -- a tendency that the model treats different RTG inputs as independent values, which we term ``RTG Independence". BR-RCRL also allows us to design an accompanying adaptive inference method, which maximizes total returns while avoiding OOD queries that yield unpredictable behaviors in vanilla RCRL methods. We show that BR-RCRL achieves state-of-the-art performance on the Gym-Mujoco and Atari offline RL benchmarks, improving upon vanilla RCRL by up to 11%.

Statistical learning and logical reasoning are two major fields of AI expected to be unified for human-like machine intelligence. Most existing work considers how to combine existing logical and statistical systems. However, there is no theory of inference so far explaining how basic approaches to statistical learning and logical reasoning stem from a common principle. Inspired by the fact that much empirical work in neuroscience suggests Bayesian (or probabilistic generative) approaches to brain function including learning and reasoning, we here propose a simple Bayesian model of logical reasoning and statistical learning. The theory is statistically correct as it satisfies Kolmogorov's axioms, is consistent with both Fenstad's representation theorem and maximum likelihood estimation and performs exact Bayesian inference with a linear-time complexity. The theory is logically correct as it is a data-driven generalisation of uncertain reasoning from consistency, possibility, inconsistency and impossibility. The theory is correct in terms of machine learning as its solution to generation and prediction tasks on the MNIST dataset is not only empirically reasonable but also theoretically correct against the K nearest neighbour method. We simply model how data causes symbolic knowledge in terms of its satisfiability in formal logic. Symbolic reasoning emerges as a result of the process of going the causality forwards and backwards. The forward and backward processes correspond to an interpretation and inverse interpretation in formal logic, respectively. The inverse interpretation differentiates our work from the mainstream often referred to as inverse entailment, inverse deduction or inverse resolution. The perspective gives new insights into learning and reasoning towards human-like machine intelligence.