What types of differences among causal structures with latent variables are impossible to distinguish by statistical data obtained by probing each visible variable? If the probing scheme is simply passive observation, then it is well-known that many different causal structures can realize the same joint probability distributions. Even for the simplest case of two visible variables, for instance, one cannot distinguish between one variable being a causal parent of the other and the two variables sharing a latent common cause. However, it is possible to distinguish between these two causal structures if we have recourse to more powerful probing schemes, such as the possibility of intervening on one of the variables and observing the other. Herein, we address the question of which causal structures remain indistinguishable even given the most informative types of probing schemes on the visible variables. We find that two causal structures remain indistinguishable if and only if they are both associated with the same mDAG structure (as defined by Evans (2016)). We also consider the question of when one causal structure dominates another in the sense that it can realize all of the joint probability distributions that can be realized by the other using a given probing scheme. (Equivalence of causal structures is the special case of mutual dominance.) Finally, we investigate to what extent one can weaken the probing schemes implemented on the visible variables and still have the same discrimination power as a maximally informative probing scheme.

A/B testers conducting large-scale tests prioritize lifts and want to be able to control false rejections of the null. This work develops a decision-theoretic framework for maximizing profits subject to false discovery rate (FDR) control. We build an empirical Bayes solution for the problem via the greedy knapsack approach. We derive an oracle rule based on ranking the ratio of expected lifts and the cost of wrong rejections using the local false discovery rate (lfdr) statistic. Our oracle decision rule is valid and optimal for large-scale tests. Further, we establish asymptotic validity for the data-driven procedure and demonstrate finite-sample validity in experimental studies. We also demonstrate the merit of the proposed method over other FDR control methods. Finally, we discuss an application to actual Optimizely experiments.

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).

Diffusion Models are popular generative modeling methods in various vision tasks, attracting significant attention. They can be considered a unique instance of self-supervised learning methods due to their independence from label annotation. This survey explores the interplay between diffusion models and representation learning. It provides an overview of diffusion models' essential aspects, including mathematical foundations, popular denoising network architectures, and guidance methods. Various approaches related to diffusion models and representation learning are detailed. These include frameworks that leverage representations learned from pre-trained diffusion models for subsequent recognition tasks and methods that utilize advancements in representation and self-supervised learning to enhance diffusion models. This survey aims to offer a comprehensive overview of the taxonomy between diffusion models and representation learning, identifying key areas of existing concerns and potential exploration. Github link: https://github.com/dongzhuoyao/Diffusion-Representation-Learning-Survey-Taxonomy

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.

Score-based diffusion models have significantly advanced high-dimensional data generation across various domains, by learning a denoising oracle (or score) from datasets. From a Bayesian perspective, they offer a realistic modeling of data priors and facilitate solving inverse problems through posterior sampling. Although many heuristic methods have been developed recently for this purpose, they lack the quantitative guarantees needed in many scientific applications. In this work, we introduce the \textit{tilted transport} technique, which leverages the quadratic structure of the log-likelihood in linear inverse problems in combination with the prior denoising oracle to transform the original posterior sampling problem into a new `boosted' posterior that is provably easier to sample from. We quantify the conditions under which this boosted posterior is strongly log-concave, highlighting the dependencies on the condition number of the measurement matrix and the signal-to-noise ratio. The resulting posterior sampling scheme is shown to reach the computational threshold predicted for sampling Ising models [Kunisky'23] with a direct analysis, and is further validated on high-dimensional Gaussian mixture models and scalar field $\varphi^4$ models.

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).