We introduce NCP (Neural Conditional Probability), a novel operator-theoretic approach for learning conditional distributions with a particular focus on inference tasks. NCP can be used to build conditional confidence regions and extract important statistics like conditional quantiles, mean, and covariance. It offers streamlined learning through a single unconditional training phase, facilitating efficient inference without the need for retraining even when conditioning changes. By tapping into the powerful approximation capabilities of neural networks, our method efficiently handles a wide variety of complex probability distributions, effectively dealing with nonlinear relationships between input and output variables. Theoretical guarantees ensure both optimization consistency and statistical accuracy of the NCP method. Our experiments show that our approach matches or beats leading methods using a simple Multi-Layer Perceptron (MLP) with two hidden layers and GELU activations. This demonstrates that a minimalistic architecture with a theoretically grounded loss function can achieve competitive results without sacrificing performance, even in the face of more complex architectures.

Black-box optimization (BBO) aims to optimize an objective function by iteratively querying a black-box oracle. This process demands sample-efficient optimization due to the high computational cost of function evaluations. While prior studies focus on forward approaches to learn surrogates for the unknown objective function, they struggle with high-dimensional inputs where valid inputs form a small subspace (e.g., valid protein sequences), which is common in real-world tasks. Recently, diffusion models have demonstrated impressive capability in learning the high-dimensional data manifold. They have shown promising performance in black-box optimization tasks but only in offline settings. In this work, we propose diffusion-based inverse modeling for black-box optimization (Diff-BBO), the first inverse approach leveraging diffusion models for online BBO problem. Diff-BBO distinguishes itself from forward approaches through the design of acquisition function. Instead of proposing candidates in the design space, Diff-BBO employs a novel acquisition function Uncertainty-aware Exploration (UaE) to propose objective function values, which leverages the uncertainty of a conditional diffusion model to generate samples in the design space. Theoretically, we prove that using UaE leads to optimal optimization outcomes. Empirically, we redesign experiments on the Design-Bench benchmark for online settings and show that Diff-BBO achieves state-of-the-art performance.

Uncertainty-aware controllers that guarantee safety are critical for safety critical applications. Among such controllers, Control Barrier Functions (CBFs) based approaches are popular because they are fast, yet safe. However, most such works depend on Gaussian Processes (GPs) or MC-Dropout for learning and uncertainty estimation, and both approaches come with drawbacks: GPs are non-parametric methods that are slow, while MC-Dropout does not capture aleatoric uncertainty. On the other hand, modern Bayesian learning algorithms have shown promise in uncertainty quantification. The application of modern Bayesian learning methods to CBF-based controllers has not yet been studied. We aim to fill this gap by surveying uncertainty quantification algorithms and evaluating them on CBF-based safe controllers. We find that model variance-based algorithms (for example, Deep ensembles, MC-dropout, etc.) and direct estimation-based algorithms (such as DEUP) have complementary strengths. Algorithms in the former category can only estimate uncertainty accurately out-of-domain, while those in the latter category can only do so in-domain. We combine the two approaches to obtain more accurate uncertainty estimates both in- and out-of-domain. As measured by the failure rate of a simulated robot, this results in a safer CBF-based robot controller.

Complex adaptive agents consistently achieve their goals by solving problems that seem to require an understanding of causal information, information pertaining to the causal relationships that exist among elements of combined agent-environment systems. Causal cognition studies and describes the main characteristics of causal learning and reasoning in human and non-human animals, offering a conceptual framework to discuss cognitive performances based on the level of apparent causal understanding of a task. Despite the use of formal intervention-based models of causality, including causal Bayesian networks, psychological and behavioural research on causal cognition does not yet offer a computational account that operationalises how agents acquire a causal understanding of the world. Machine and reinforcement learning research on causality, especially involving disentanglement as a candidate process to build causal representations, represent on the one hand a concrete attempt at designing causal artificial agents that can shed light on the inner workings of natural causal cognition. In this work, we connect these two areas of research to build a unifying framework for causal cognition that will offer a computational perspective on studies of animal cognition, and provide insights in the development of new algorithms for causal reinforcement learning in AI.

However, the well-established methods for obtaining posterior distributions of likely parameters such as Markov chain Monte Carlo (MCMC) sampling [1] become infeasible with highly parameterized machine learning function representations, such as neural networks (NNs). The curse of dimensionality in this uncertainty quantification (UQ) setting is tied to the cost of sampling the posterior sufficiently to determine its covariance structure and generate representative push-forward realizations. In this work, our goal is to obtain a high-dimensional posterior distribution over a large number of random variables representing model parameters, which is particularly useful when limited amount of training data is available. One of the simplest ways to obtain the approximate posterior is to implement MCMC methods. However, this approach is challenged by the number of parameters typically present in NNs and it is difficult to converge samples to those representative of the posterior, even for models with moderate dimensionality. There has been enormous progress made to approximate high-dimensional posterior distributions using variational inference methods [2]. However, these methods restrict the approximate posterior to a certain parametric family and find the best approximate posterior through optimization. To surmount these issues, Liu and Wang [3] recently proposed a non-parametric variational inference method called Stein variational gradient descent (SVGD).

Randomized algorithms exploit stochasticity to reduce computational complexity. One important example is random feature regression (RFR) that accelerates Gaussian process regression (GPR). RFR approximates an unknown function with a random neural network whose hidden weights and biases are sampled from a probability distribution. Only the final output layer is fit to data. In randomized algorithms like RFR, the hyperparameters that characterize the sampling distribution greatly impact performance, yet are not directly accessible from samples. This makes optimization of hyperparameters via standard (gradient-based) optimization tools inapplicable. Inspired by Bayesian ideas from GPR, this paper introduces a random objective function that is tailored for hyperparameter tuning of vector-valued random features. The objective is minimized with ensemble Kalman inversion (EKI). EKI is a gradient-free particle-based optimizer that is scalable to high-dimensions and robust to randomness in objective functions. A numerical study showcases the new black-box methodology to learn hyperparameter distributions in several problems that are sensitive to the hyperparameter selection: two global sensitivity analyses, integrating a chaotic dynamical system, and solving a Bayesian inverse problem from atmospheric dynamics. The success of the proposed EKI-based algorithm for RFR suggests its potential for automated optimization of hyperparameters arising in other randomized algorithms.

Bayes nets are extensively used in practice to efficiently represent joint probability distributions over a set of random variables and capture dependency relations. In a seminal paper, Chickering et al. (JMLR 2004) showed that given a distribution $P$, that is defined as the marginal distribution of a Bayes net, it is $\mathsf{NP}$-hard to decide whether there is a parameter-bounded Bayes net that represents $P$. They called this problem LEARN. In this work, we extend the $\mathsf{NP}$-hardness result of LEARN and prove the $\mathsf{NP}$-hardness of a promise search variant of LEARN, whereby the Bayes net in question is guaranteed to exist and one is asked to find such a Bayes net. We complement our hardness result with a positive result about the sample complexity that is sufficient to recover a parameter-bounded Bayes net that is close (in TV distance) to a given distribution $P$, that is represented by some parameter-bounded Bayes net, generalizing a degree-bounded sample complexity result of Brustle et al. (EC 2020).

In many real-world settings, an agent must learn to act in environments where no reward signal can be specified, but a set of expert demonstrations is available. Imitation learning (IL) is a popular framework for learning policies from such demonstrations. However, in some cases, differences in observability between the expert and the agent can give rise to an imitation gap such that the expert's policy is not optimal for the agent and a naive application of IL can fail catastrophically. In particular, if the expert observes the Markov state and the agent does not, then the expert will not demonstrate the information-gathering behavior needed by the agent but not the expert. In this paper, we propose a Bayesian solution to the Imitation Gap (BIG), first using the expert demonstrations, together with a prior specifying the cost of exploratory behavior that is not demonstrated, to infer a posterior over rewards with Bayesian inverse reinforcement learning (IRL). BIG then uses the reward posterior to learn a Bayes-optimal policy. Our experiments show that BIG, unlike IL, allows the agent to explore at test time when presented with an imitation gap, whilst still learning to behave optimally using expert demonstrations when no such gap exists.

International Journal of Forecasting, 2024.], a generalised exponential smoothing model was proposed that is able to capture strong trends and volatility in time series. This method achieved state-of-the-art performance in many forecasting tasks, but its fitting proce dure, which is based on the NUTS sampler, is very computationally expensive. In this work, w e propose several modifications to the original model, as well as a bespoke Gibbs sampler for p osterior exploration; these changes improve sampling time by an order of magnitude, thus rendering the model much more practically relevant. The new model, and sampler, are evalu ated on the M3 dataset and are shown to be competitive, or superior, in terms of accuracy to the original method, while being substantially faster to run.

A new particle-based sampling and approximate inference method, based on electrostatics and Newton mechanics principles, is introduced with theoretical ground, algorithm design and experimental validation. This method simulates an interacting particle system (IPS) where particles, i.e. the freely-moving negative charges and spatially-fixed positive charges with magnitudes proportional to the target distribution, interact with each other via attraction and repulsion induced by the resulting electric fields described by Poisson's equation. The IPS evolves towards a steady-state where the distribution of negative charges conforms to the target distribution. This physics-inspired method offers deterministic, gradient-free sampling and inference, achieving comparable performance as other particle-based and MCMC methods in benchmark tasks of inferring complex densities, Bayesian logistic regression and dynamical system identification. A discrete-time, discrete-space algorithmic design, readily extendable to continuous time and space, is provided for usage in more general inference problems occurring in probabilistic machine learning scenarios such as Bayesian inference, generative modelling, and beyond.