We consider the problem of sampling from a probability distribution $π$. It is well known that this can be written as an optimisation problem over the space of probability distribution in which we aim to minimise the Kullback--Leibler divergence from $π$. We consider several partial differential equations (PDEs) whose solution is a minimiser of the Kullback--Leibler divergence from $π$ and connect them to well-known Monte Carlo algorithms. We focus in particular on PDEs obtained by considering the Wasserstein--Fisher--Rao geometry over the space of probabilities and show that these lead to a natural implementation using importance sampling and sequential Monte Carlo. We propose a novel algorithm to approximate the Wasserstein--Fisher--Rao flow of the Kullback--Leibler divergence which empirically outperforms the current state-of-the-art. We study tempered versions of these PDEs obtained by replacing the target distribution with a geometric mixture of initial and target distribution and show that these do not lead to a convergence speed up.

Self-attention has emerged as a core component of modern neural architectures, yet its theoretical underpinnings remain elusive. In this paper, we study self-attention through the lens of interacting entities, ranging from agents in multi-agent reinforcement learning to alleles in genetic sequences, and show that a single layer linear self-attention can efficiently represent, learn, and generalize functions capturing pairwise interactions, including out-of-distribution scenarios. Our analysis reveals that self-attention acts as a mutual interaction learner under minimal assumptions on the diversity of interaction patterns observed during training, thereby encompassing a wide variety of real-world domains. In addition, we validate our theoretical insights through experiments demonstrating that self-attention learns interaction functions and generalizes across both population distributions and out-of-distribution scenarios. Building on our theories, we introduce HyperFeatureAttention, a novel neural network module designed to learn couplings of different feature-level interactions between entities. Furthermore, we propose HyperAttention, a new module that extends beyond pairwise interactions to capture multi-entity dependencies, such as three-way, four-way, or general n-way interactions.

We introduce an approach to topic modelling with document-level covariates that remains tractable in the face of large text corpora. This is achieved by de-emphasizing the role of parameter estimation in an underlying probabilistic model, assuming instead that the data come from a fixed but unknown distribution whose statistical functionals are of interest. We propose combining a convex formulation of non-negative matrix factorization with standard regression techniques as a fast-to-compute and useful estimate of such a functional. Uncertainty quantification can then be achieved by reposing non-parametric resampling methods on top of this scheme. This is in contrast to popular topic modelling paradigms, which posit a complex and often hard-to-fit generative model of the data. We argue that the simple, non-parametric approach advocated here is faster, more interpretable, and enjoys better inferential justification than said generative models. Finally, our methods are demonstrated with an application analysing covariate effects on discourse of flavours attributed to Canadian beers.

Neural simulation-based inference (SBI) is a popular set of methods for Bayesian inference when models are only available in the form of a simulator. These methods are widely used in the sciences and engineering, where writing down a likelihood can be significantly more challenging than constructing a simulator. However, the performance of neural SBI can suffer when simulators are computationally expensive, thereby limiting the number of simulations that can be performed. In this paper, we propose a novel approach to neural SBI which leverages multilevel Monte Carlo techniques for settings where several simulators of varying cost and fidelity are available. We demonstrate through both theoretical analysis and extensive experiments that our method can significantly enhance the accuracy of SBI methods given a fixed computational budget.

Binary Neural Networks (BiNNs), which employ single-bit precision weights, have emerged as a promising solution to reduce memory usage and power consumption while maintaining competitive performance in large-scale systems. However, training BiNNs remains a significant challenge due to the limitations of conventional training algorithms. Quantum HyperNetworks offer a novel paradigm for enhancing the optimization of BiNN by leveraging quantum computing. Specifically, a Variational Quantum Algorithm is employed to generate binary weights through quantum circuit measurements, while key quantum phenomena such as superposition and entanglement facilitate the exploration of a broader solution space. In this work, we establish a connection between this approach and Bayesian inference by deriving the Evidence Lower Bound (ELBO), when direct access to the output distribution is available (i.e., in simulations), and introducing a surrogate ELBO based on the Maximum Mean Discrepancy (MMD) metric for scenarios involving implicit distributions, as commonly encountered in practice. Our experimental results demonstrate that the proposed methods outperform standard Maximum Likelihood Estimation (MLE), improving trainability and generalization.

Offline reinforcement learning (RL) is crucial when online exploration is costly or unsafe but often struggles with high epistemic uncertainty due to limited data. Existing methods rely on fixed conservative policies, restricting adaptivity and generalization. To address this, we propose Reflect-then-Plan (RefPlan), a novel doubly Bayesian offline model-based (MB) planning approach. RefPlan unifies uncertainty modeling and MB planning by recasting planning as Bayesian posterior estimation. At deployment, it updates a belief over environment dynamics using real-time observations, incorporating uncertainty into MB planning via marginalization. Empirical results on standard benchmarks show that RefPlan significantly improves the performance of conservative offline RL policies. In particular, RefPlan maintains robust performance under high epistemic uncertainty and limited data, while demonstrating resilience to changing environment dynamics, improving the flexibility, generalizability, and robustness of offline-learned policies.

Constrained Reinforcement Learning (CRL) addresses sequential decision-making problems where agents are required to achieve goals by maximizing the expected return while meeting domain-specific constraints. In this setting, policy-based methods are widely used thanks to their advantages when dealing with continuous-control problems. These methods search in the policy space with an action-based or a parameter-based exploration strategy, depending on whether they learn the parameters of a stochastic policy or those of a stochastic hyperpolicy. We introduce an exploration-agnostic algorithm, called C-PG, which enjoys global last-iterate convergence guarantees under gradient domination assumptions. Furthermore, under specific noise models where the (hyper)policy is expressed as a stochastic perturbation of the actions or of the parameters of an underlying deterministic policy, we additionally establish global last-iterate convergence guarantees of C-PG to the optimal deterministic policy . This holds when learning a stochastic (hyper)policy and subsequently switching off the stochasticity at the end of training, thereby deploying a deterministic policy. Finally, we empirically validate both the action-based ( C-PGAE) and parameter-based ( C-PGPE) variants of C-PG on constrained control tasks, and compare them against state-of-the-art baselines, demonstrating their effectiveness, in particular when deploying deterministic policies after training.

We study the problem of peeling a Velcro strap from a surface using a robotic manipulator. The surface geometry is arbitrary and unknown. The robot has access to only the force feedback and its end-effector position. This problem is challenging due to the partial observability of the environment and the incompleteness of the sensor feedback. To solve it, we first model the system with simple analytic state and action models based on quasi-static dynamics assumptions. We then study the fully-observable case where the state of both the Velcro and the robot are given. For this case, we obtain the optimal solution in closed-form which minimizes the total energy cost. Next, for the partially-observable case, we design a state estimator which estimates the underlying state using only force and position feedback. Then, we present a heuristics-based controller that balances exploratory and exploitative behaviors in order to peel the velcro efficiently. Finally, we evaluate our proposed method in environments with complex geometric uncertainties and sensor noises, achieving 100% success rate with less than 80% increase in energy cost compared to the optimal solution when the environment is fully-observable, outperforming the baselines by a large margin.

Constrained decoding enables Language Models (LMs) to produce samples that provably satisfy hard constraints. However, existing constrained-decoding approaches often distort the underlying model distribution, a limitation that is especially problematic in applications like program fuzzing, where one wants to generate diverse and valid program inputs for testing purposes. We propose a new constrained sampling framework based on Markov Chain Monte Carlo (MCMC) that simultaneously satisfies three core desiderata: constraint satisfying (every sample satisfies the constraint), monotonically converging (the sampling process converges to the true conditional distribution), and efficient (high-quality samples emerge in few steps). Our method constructs a proposal distribution over valid outputs and applies a Metropolis-Hastings acceptance criterion based on the LM's likelihood, ensuring principled and efficient exploration of the constrained space. Empirically, our sampler outperforms existing methods on both synthetic benchmarks and real-world program fuzzing tasks.

Applications of machine learning often involve making predictions based on both model outputs and the opinions of human experts. In this context, we investigate the problem of querying experts for class label predictions, using as few human queries as possible, and leveraging the class probability estimates of pre-trained classifiers. We develop a general Bayesian framework for this problem, modeling expert correlation via a joint latent representation, enabling simulation-based inference about the utility of additional expert queries, as well as inference of posterior distributions over unobserved expert labels. We apply our approach to two real-world medical classification problems, as well as to CIFAR-10H and ImageNet-16H, demonstrating substantial reductions relative to baselines in the cost of querying human experts while maintaining high prediction accuracy.