A major challenge for reinforcement learning is automatically generating curricula to reduce training time or improve performance in some target task. We introduce SEBNs (Skill-Environment Bayesian Networks) which model a probabilistic relationship between a set of skills, a set of goals that relate to the reward structure, and a set of environment features to predict policy performance on (possibly unseen) tasks. We develop an algorithm that uses the inferred estimates of agent success from SEBN to weigh the possible next tasks by expected improvement. We evaluate the benefit of the resulting curriculum on three environments: a discrete gridworld, continuous control, and simulated robotics. The results show that curricula constructed using SEBN frequently outperform other baselines.

Neural causal discovery methods have recently improved in terms of scalability and computational efficiency. However, our systematic evaluation highlights significant room for improvement in their accuracy when uncovering causal structures. We identify a fundamental limitation: neural networks cannot reliably distinguish between existing and non-existing causal relationships in the finite sample regime. Our experiments reveal that neural networks, as used in contemporary causal discovery approaches, lack the precision needed to recover ground-truth graphs, even for small graphs and relatively large sample sizes. Furthermore, we identify the faithfulness property as a critical bottleneck: (i) it is likely to be violated across any reasonable dataset size range, and (ii) its violation directly undermines the performance of neural discovery methods. These findings lead us to conclude that progress within the current paradigm is fundamentally constrained, necessitating a paradigm shift in this domain.

Many modern methods for prediction leverage nearest neighbor search to find past training examples most similar to a test example, an idea that dates back in text to at least the 11th century and has stood the test of time. This monograph aims to explain the success of these methods, both in theory, for which we cover foundational nonasymptotic statistical guarantees on nearest-neighbor-based regression and classification, and in practice, for which we gather prominent methods for approximate nearest neighbor search that have been essential to scaling prediction systems reliant on nearest neighbor analysis to handle massive datasets. Furthermore, we discuss connections to learning distances for use with nearest neighbor methods, including how random decision trees and ensemble methods learn nearest neighbor structure, as well as recent developments in crowdsourcing and graphons. In terms of theory, our focus is on nonasymptotic statistical guarantees, which we state in the form of how many training data and what algorithm parameters ensure that a nearest neighbor prediction method achieves a user-specified error tolerance. We begin with the most general of such results for nearest neighbor and related kernel regression and classification in general metric spaces. In such settings in which we assume very little structure, what enables successful prediction is smoothness in the function being estimated for regression, and a low probability of landing near the decision boundary for classification. In practice, these conditions could be difficult to verify for a real dataset. We then cover recent guarantees on nearest neighbor prediction in the three case studies of time series forecasting, recommending products to people over time, and delineating human organs in medical images by looking at image patches. In these case studies, clustering structure enables successful prediction.

Bayesian neural networks (BNNs), which estimate the full posterior distribution over model parameters, are well-known for their role in uncertainty quantification and its promising application in out-of-distribution detection (OoD). Amongst other uncertainty measures, BNNs provide a state-of-the art estimation of predictive entropy (total uncertainty) which can be decomposed as the sum of mutual information and expected entropy. In the context of OoD detection the estimation of predictive uncertainty in the form of the predictive entropy score confounds aleatoric and epistemic uncertainty, the latter being hypothesized to be high for OoD points. Despite these justifications, the mutual information score has been shown to perform worse than predictive entropy. Taking inspiration from Bayesian variational autoencoder (BVAE) literature, this work proposes to measure the disagreement between a corrected version of the pre-softmax quantities, otherwise known as logits, as an estimate of epistemic uncertainty for Bayesian NNs under mean field variational inference. The three proposed epistemic uncertainty scores demonstrate marked improvements over mutual information on a range of OoD experiments, with equal performance otherwise. Moreover, the epistemic uncertainty scores perform on par with the Bayesian benchmark predictive entropy on a range of MNIST and CIFAR10 experiments.

In this paper, we show a more concise and high level proof than the original one, derived by researcher Bart Jacobs, for the following theorem: in the context of Bayesian update rules for learning or updating internal states that produce predictions, the relative entropy between the observations and the predictions is reduced when applying Jeffrey's update rule to update the internal state.

A common problem when using model predictive control (MPC) in practice is the satisfaction of safety specifications beyond the prediction horizon. While theoretical works have shown that safety can be guaranteed by enforcing a suitable terminal set constraint or a sufficiently long prediction horizon, these techniques are difficult to apply and thus are rarely used by practitioners, especially in the case of general nonlinear dynamics. To solve this problem, we impose a tradeoff between exact recursive feasibility, computational tractability, and applicability to ''black-box'' dynamics by learning an approximate discrete-time control barrier function and incorporating it into a variational inference MPC (VIMPC), a sampling-based MPC paradigm. To handle the resulting state constraints, we further propose a new sampling strategy that greatly reduces the variance of the estimated optimal control, improving the sample efficiency, and enabling real-time planning on a CPU. The resulting Neural Shield-VIMPC (NS-VIMPC) controller yields substantial safety improvements compared to existing sampling-based MPC controllers, even under badly designed cost functions. We validate our approach in both simulation and real-world hardware experiments.

Bayesian phylogenetics requires accurate and efficient approximation of posterior distributions over trees. In this work, we develop a variational Bayesian approach for ultrametric phylogenetic trees. We present a novel variational family based on coalescent times of a single-linkage clustering and derive a closed-form density of the resulting distribution over trees. Unlike existing methods for ultrametric trees, our method performs inference over all of tree space, it does not require any Markov chain Monte Carlo subroutines, and our variational family is differentiable. Through experiments on benchmark genomic datasets and an application to SARS-CoV-2, we demonstrate that our method achieves competitive accuracy while requiring significantly fewer gradient evaluations than existing state-of-the-art techniques.

To fully leverage the capabilities of diffusion models, we are often interested in optimizing downstream reward functions during inference. While numerous algorithms for reward-guided generation have been recently proposed due to their significance, current approaches predominantly focus on single-shot generation, transitioning from fully noised to denoised states. We propose a novel framework for inference-time reward optimization with diffusion models inspired by evolutionary algorithms. Our approach employs an iterative refinement process consisting of two steps in each iteration: noising and reward-guided denoising. This sequential refinement allows for the gradual correction of errors introduced during reward optimization. Besides, we provide a theoretical guarantee for our framework. Finally, we demonstrate its superior empirical performance in protein and cell-type-specific regulatory DNA design. The code is available at \href{https://github.com/masa-ue/ProDifEvo-Refinement}{https://github.com/masa-ue/ProDifEvo-Refinement}.

In the event of a nuclear accident, or the detonation of a radiological dispersal device, quickly locating the source of the accident or blast is important for emergency response and environmental decontamination. At a specified time after a simulated instantaneous release of an aerosolized radioactive contaminant, measurements are recorded downwind from an array of radiation sensors. Neural networks are employed to infer the source release parameters in an accurate and rapid manner using sensor and mean wind speed data. We consider two neural network constructions that quantify the uncertainty of the predicted values; a categorical classification neural network and a Bayesian neural network. With the categorical classification neural network, we partition the spatial domain and treat each partition as a separate class for which we estimate the probability that it contains the true source location. In a Bayesian neural network, the weights and biases have a distribution rather than a single optimal value. With each evaluation, these distributions are sampled, yielding a different prediction with each evaluation. The trained Bayesian neural network is thus evaluated to construct posterior densities for the release parameters. Results are compared to Markov chain Monte Carlo (MCMC) results found using the Delayed Rejection Adaptive Metropolis Algorithm. The Bayesian neural network approach is generally much cheaper computationally than the MCMC approach as it relies on the computational cost of the neural network evaluation to generate posterior densities as opposed to the MCMC approach which depends on the computational expense of the transport and radiation detection models.

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.