Stochastic Gradient (SG) Markov Chain Monte Carlo algorithms (MCMC) are popular algorithms for Bayesian sampling in the presence of large datasets. However, they come with little theoretical guarantees and assessing their empirical performances is non-trivial. In such context, it is crucial to develop algorithms that are robust to the choice of hyperparameters and to gradients heterogeneity since, in practice, both the choice of step-size and behaviour of target gradients induce hard-to-control biases in the invariant distribution. In this work we introduce the stochastic gradient Barker dynamics (SGBD) algorithm, extending the recently developed Barker MCMC scheme, a robust alternative to Langevin-based sampling algorithms, to the stochastic gradient framework. We characterize the impact of stochastic gradients on the Barker transition mechanism and develop a bias-corrected version that, under suitable assumptions, eliminates the error due to the gradient noise in the proposal. We illustrate the performance on a number of high-dimensional examples, showing that SGBD is more robust to hyperparameter tuning and to irregular behavior of the target gradients compared to the popular stochastic gradient Langevin dynamics algorithm.

Kalman filtering and smoothing are the foundational mechanisms for efficient inference in Gauss-Markov models. However, their time and memory complexities scale prohibitively with the size of the state space. This is particularly problematic in spatiotemporal regression problems, where the state dimension scales with the number of spatial observations. Existing approximate frameworks leverage low-rank approximations of the covariance matrix. Since they do not model the error introduced by the computational approximation, their predictive uncertainty estimates can be overly optimistic. In this work, we propose a probabilistic numerical method for inference in high-dimensional Gauss-Markov models which mitigates these scaling issues. Our matrix-free iterative algorithm leverages GPU acceleration and crucially enables a tunable trade-off between computational cost and predictive uncertainty. Finally, we demonstrate the scalability of our method on a large-scale climate dataset.

Physics-informed neural networks (PINNs) are an influential method of solving differential equations and estimating their parameters given data. However, since they make use of neural networks, they provide only a point estimate of differential equation parameters, as well as the solution at any given point, without any measure of uncertainty. Ensemble and Bayesian methods have been previously applied to quantify the uncertainty of PINNs, but these methods may require making strong assumptions on the data-generating process, and can be computationally expensive. Here, we introduce Conformalized PINNs (C-PINNs) that, without making any additional assumptions, utilize the framework of conformal prediction to quantify the uncertainty of PINNs by providing intervals that have finite-sample, distribution-free statistical validity.

Personalization is crucial for the widespread adoption of advanced driver assistance system. To match up with each user's preference, the online evolution capability is a must. However, conventional evolution methods learn from naturalistic driving data, which requires a lot computing power and cannot be applied online. To address this challenge, this paper proposes a lesson learning approach: learning from driver's takeover interventions. By leveraging online takeover data, the driving zone is generated to ensure perceived safety using Gaussian discriminant analysis. Real-time corrections to trajectory planning rewards are enacted through apprenticeship learning. Guided by the objective of optimizing rewards within the constraints of the driving zone, this approach employs model predictive control for trajectory planning. This lesson learning framework is highlighted for its faster evolution capability, adeptness at experience accumulating, assurance of perceived safety, and computational efficiency. Simulation results demonstrate that the proposed system consistently achieves a successful customization without further takeover interventions. Accumulated experience yields a 24% enhancement in evolution efficiency. The average number of learning iterations is only 13.8. The average computation time is 0.08 seconds.

The widespread integration of deep neural networks in developing data-driven surrogate models for high-fidelity simulations of complex physical systems highlights the critical necessity for robust uncertainty quantification techniques and credibility assessment methodologies, ensuring the reliable deployment of surrogate models in consequential decision-making. This study presents the Occam Plausibility Algorithm for surrogate models (OPAL-surrogate), providing a systematic framework to uncover predictive neural network-based surrogate models within the large space of potential models, including various neural network classes and choices of architecture and hyperparameters. The framework is grounded in hierarchical Bayesian inferences and employs model validation tests to evaluate the credibility and prediction reliability of the surrogate models under uncertainty. Leveraging these principles, OPAL-surrogate introduces a systematic and efficient strategy for balancing the trade-off between model complexity, accuracy, and prediction uncertainty. The effectiveness of OPAL-surrogate is demonstrated through two modeling problems, including the deformation of porous materials for building insulation and turbulent combustion flow for the ablation of solid fuels within hybrid rocket motors.

Generative Flow Networks (GFlowNets or GFNs) are probabilistic models predicated on Markov flows, and they employ specific amortization algorithms to learn stochastic policies that generate compositional substances including biomolecules, chemical materials, etc. With a strong ability to generate high-performance biochemical molecules, GFNs accelerate the discovery of scientific substances, effectively overcoming the time-consuming, labor-intensive, and costly shortcomings of conventional material discovery methods. However, previous studies rarely focus on accumulating exploratory experience by adjusting generative structures, which leads to disorientation in complex sampling spaces. Efforts to address this issue, such as LS-GFN, are limited to local greedy searches and lack broader global adjustments. This paper introduces a novel variant of GFNs, the Dynamic Backtracking GFN (DB-GFN), which improves the adaptability of decision-making steps through a reward-based dynamic backtracking mechanism. DB-GFN allows backtracking during the network construction process according to the current state's reward value, thereby correcting disadvantageous decisions and exploring alternative pathways during the exploration process. When applied to generative tasks involving biochemical molecules and genetic material sequences, DB-GFN outperforms GFN models such as LS-GFN and GTB, as well as traditional reinforcement learning methods, in sample quality, sample exploration quantity, and training convergence speed. Additionally, owing to its orthogonal nature, DB-GFN shows great potential in future improvements of GFNs, and it can be integrated with other strategies to achieve higher search performance.

In Reinforcement Learning (RL), artificial agents are trained to maximize numerical rewards by performing tasks. Exploration is essential in RL because agents must discover information before exploiting it. Two rewards encouraging efficient exploration are the entropy of action policy and curiosity for information gain. Entropy is well-established in literature, promoting randomized action selection. Curiosity is defined in a broad variety of ways in literature, promoting discovery of novel experiences. One example, prediction error curiosity, rewards agents for discovering observations they cannot accurately predict. However, such agents may be distracted by unpredictable observational noises known as curiosity traps. Based on the Free Energy Principle (FEP), this paper proposes hidden state curiosity, which rewards agents by the KL divergence between the predictive prior and posterior probabilities of latent variables. We trained six types of agents to navigate mazes: baseline agents without rewards for entropy or curiosity, and agents rewarded for entropy and/or either prediction error curiosity or hidden state curiosity. We find entropy and curiosity result in efficient exploration, especially both employed together. Notably, agents with hidden state curiosity demonstrate resilience against curiosity traps, which hinder agents with prediction error curiosity. This suggests implementing the FEP may enhance the robustness and generalization of RL models, potentially aligning the learning processes of artificial and biological agents.

Bayesian statistics is a cornerstone of imaging sciences, underpinning many and varied approaches from Markov random fields to score-based denoising diffusion models. In addition to powerful image estimation methods, the Bayesian paradigm also provides a framework for uncertainty quantification and for using image data as quantitative evidence. These probabilistic capabilities are important for the rigorous interpretation of experimental results and for robust interfacing of quantitative imaging pipelines with scientific and decision-making processes. However, are the probabilities delivered by existing Bayesian imaging methods meaningful under replication of an experiment, or are they only meaningful as subjective measures of belief? This paper presents a Monte Carlo method to explore this question. We then leverage the proposed Monte Carlo method and run a large experiment requiring 1,000 GPU-hours to probe the accuracy of five canonical Bayesian imaging methods that are representative of some of the main Bayesian imaging strategies from the past decades (a score-based denoising diffusion technique, a plug-and-play Langevin algorithm utilising a Lipschitz-regularised DnCNN denoiser, a Bayesian method with a dictionary-based prior trained subject to a log-concavity constraint, an empirical Bayesian method with a total-variation prior, and a hierarchical Bayesian Gibbs sampler based on a Gaussian Markov random field model). We find that, a few cases, the probabilities reported by modern Bayesian imaging techniques are in broad agreement with long-term averages as observed over a large number of replication of an experiment, but existing Bayesian imaging methods are generally not able to deliver reliable uncertainty quantification results.

As the right to be forgotten has been legislated worldwide, many studies attempt to design unlearning mechanisms to protect users' privacy when they want to leave machine learning service platforms. Specifically, machine unlearning is to make a trained model to remove the contribution of an erased subset of the training dataset. This survey aims to systematically classify a wide range of machine unlearning and discuss their differences, connections and open problems. We categorize current unlearning methods into four scenarios: centralized unlearning, distributed and irregular data unlearning, unlearning verification, and privacy and security issues in unlearning. Since centralized unlearning is the primary domain, we use two parts to introduce: firstly, we classify centralized unlearning into exact unlearning and approximate unlearning; secondly, we offer a detailed introduction to the techniques of these methods. Besides the centralized unlearning, we notice some studies about distributed and irregular data unlearning and introduce federated unlearning and graph unlearning as the two representative directions. After introducing unlearning methods, we review studies about unlearning verification. Moreover, we consider the privacy and security issues essential in machine unlearning and organize the latest related literature. Finally, we discuss the challenges of various unlearning scenarios and address the potential research directions.

This paper studies how a stochastic gradient algorithm (SG) can be controlled to hide the estimate of the local stationary point from an eavesdropper. Such problems are of significant interest in distributed optimization settings like federated learning and inventory management. A learner queries a stochastic oracle and incentivizes the oracle to obtain noisy gradient measurements and perform SG. The oracle probabilistically returns either a noisy gradient of the function} or a non-informative measurement, depending on the oracle state and incentive. The learner's query and incentive are visible to an eavesdropper who wishes to estimate the stationary point. This paper formulates the problem of the learner performing covert optimization by dynamically incentivizing the stochastic oracle and obfuscating the eavesdropper as a finite-horizon Markov decision process (MDP). Using conditions for interval-dominance on the cost and transition probability structure, we show that the optimal policy for the MDP has a monotone threshold structure. We propose searching for the optimal stationary policy with the threshold structure using a stochastic approximation algorithm and a multi-armed bandit approach. The effectiveness of our methods is numerically demonstrated on a covert federated learning hate-speech classification task.