Causal discovery for dynamical systems poses a major challenge in fields where active interventions are infeasible. Most methods used to investigate these systems and their associated benchmarks are tailored to deterministic, low-dimensional and weakly nonlinear time-series data. To address these limitations, we present CausalDynamics, a large-scale benchmark and extensible data generation framework to advance the structural discovery of dynamical causal models. Our benchmark consists of true causal graphs derived from thousands of both linearly and nonlinearly coupled ordinary and stochastic differential equations as well as two idealized climate models. We perform a comprehensive evaluation of state-of-the-art causal discovery algorithms for graph reconstruction on systems with noisy, confounded, and lagged dynamics. CausalDynamics consists of a plug-and-play, build-yourown coupling workflow that enables the construction of a hierarchy of physical systems. We anticipate that our framework will facilitate the development of robust causal discovery algorithms that are broadly applicable across domains while addressing their unique challenges. We provide a user-friendly implementation and documentation on https://kausable.github.io/CausalDynamics.

Generative models that maximize model likelihood have gained traction in many practical settings. Among them, perturbation-based approaches underpin many state-of-the-art likelihood estimation models, yet they often face slow convergence and limited theoretical understanding. In this paper, we derive a tighter likelihood bound for noise-driven models to improve both the accuracy and efficiency of maximum likelihood learning. Our key insight extends the classical Kullback-Leibler (KL) divergence-Fisher information relationship to arbitrary noise perturbations, going beyond the Gaussian assumption and enabling structured noise distributions. This formulation allows flexible use of randomized noise distributions that naturally account for sensor artifacts, quantization effects, and data distribution smoothing, while remaining compatible with standard diffusion training. Treating the diffusion process as a Gaussian channel, we further express the mismatched entropy between data and model, showing that the proposed objective upper-bounds the negative log-likelihood (NLL). In experiments, our models achieve competitive NLL on CIFAR-10 and state-of-the-art results on ImageNet across multiple resolutions, all without data augmentation, and the framework extends naturally to discrete data.

Deep neural networks remain highly susceptible to adversarial attacks, where small, subtle perturbations to input images may induce misclassification. We propose a novel optimization-based purification framework that directly removes these perturbations by maximizing a Bayesian-inspired objective combining a pretrained diffusion prior with a likelihood term tailored to the adversarial perturbation space. Our method iteratively refines a given input through gradient-based updates of a combined score-based loss to guide the purification process. Unlike existing optimization-based defenses that treat adversarial noise as generic corruption, our approach explicitly integrates the adversarial landscape into the objective. Experiments performed on CIFAR-10 and CIFAR-100 demonstrate strong robust accuracy against a range of common adversarial attacks. Our work offers a principled testtime defense grounded in probabilistic inference using score-based generative models.

Expanding on neural operators, we propose a novel framework for stochastic process learning across arbitrary domains. In particular, we develop operator flow matching (OFM) for learning stochastic process priors on function spaces. OFM provides the probability density of the values of any collection of points and enables mathematically tractable functional regression at new points with mean and density estimation. Our method outperforms state-of-the-art models in stochastic process learning, functional regression, and prior learning.

Effective trajectory stitching for long-horizon planning is a significant challenge in robotic decision-making. While diffusion models have shown promise in planning, they are limited to solving tasks similar to those seen in their training data. We propose CompDiffuser, a novel generative approach that can solve new tasks by learning to compositionally stitch together shorter trajectory chunks from previously seen tasks. Our key insight is modeling the trajectory distribution by subdividing it into overlapping chunks and learning their conditional relationships through a single bidirectional diffusion model. This allows information to propagate between segments during generation, ensuring physically consistent connections. We conduct experiments on benchmark tasks of various difficulties, covering different environment sizes, agent state dimension, trajectory types, training data quality, and show that CompDiffuser significantly outperforms existing methods.

In this paper, we consider a score-based Integer Programming (IP) approach for solving the Bayesian Network Structure Learning (BNSL) problem. State-of-theart BNSLIP formulations suffer from the exponentially large number of variables and constraints. A standard approach in IP to address such challenges is to employ row and column generation techniques, which dynamically generate rows and columns, while the complex pricing problem remains a computational bottleneck for BNSL. For the general class of ℓ0-penalized likelihood scores, we show how the pricing problem can be reformulated as a difference of submodular optimization problem, and how the Difference of Convex Algorithm (DCA) can be applied as an inexact method to efficiently solve the pricing problems. Empirically, we show that, for continuous Gaussian data, our row and column generation approach yields solutions with higher quality than state-of-the-art score-based approaches, especially when the graph density increases, and achieves comparable performance against benchmark constraint-based and hybrid approaches, even when the graph size increases.

Conditional sampling is a fundamental task in Bayesian statistics and generative modeling.

We propose KOALA++, a scalable Kalman-based optimization algorithm that explicitly models structured gradient uncertainty in neural network training. Unlike second-order methods, which rely on expensive second order gradient calculation, our method directly estimates the parameter covariance matrix by recursively updating compact gradient covariance products. This design improves upon the original KOALA framework that assumed diagonal covariance by implicitly capturing richer uncertainty structure without storing the full covariance matrix and avoiding large matrix inversions. Across diverse tasks, including image classification and language modeling, KOALA++ achieves accuracy on par or better than state-of-the-art first-and second-order optimizers while maintaining the efficiency of first-order methods.

We develop practical and theoretically grounded membership inference attacks (MIAs) against both independent and identically distributed (i.i.d.) data and graphstructured data. Building on the Bayesian decision-theoretic framework of [1], we derive the Bayes-optimal membership inference rule for node-level MIAs against graph neural networks, addressing key open questions about optimal query strategies in the graph setting. We introduce BASE and G-BASE, tractable approximations of the Bayes-optimal membership inference. G-BASE achieves superior performance compared to previously proposed classifier-based node-level MIA attacks. BASE, which is also applicable to non-graph data, matches or exceeds the performance of prior state-of-the-art MIAs, such as LiRA and RMIA, at a significantly lower computational cost. Finally, we show that BASE and RMIA are equivalent under a specific hyperparameter setting, providing a principled, Bayes-optimal justification for the RMIA attack.

Pseudo-labeling is a commonly used paradigm in semi-supervised learning, yet its application to semi-supervised regression (SSR) remains relatively under-explored. Unlike classification, where pseudo-labels are discrete and confidence-based filtering is effective, SSR involves continuous outputs with heteroscedastic noise, making it challenging to assess pseudo-label reliability. As a result, naive pseudolabeling can lead to error accumulation and overfitting to incorrect labels. To address this, we propose an uncertainty-aware pseudo-labeling framework that dynamically adjusts pseudo-label influence from a bi-level optimization perspective. By jointly minimizing empirical risk over all data and optimizing uncertainty estimates to enhance generalization on labeled data, our method effectively mitigates the impact of unreliable pseudo-labels. We provide theoretical insights and extensive experiments to validate our approach across various benchmark SSR datasets, and the results demonstrate superior robustness and performance compared to existing methods. Our code is available at https://github.com/sxq/HeteroscedasticPseudo-Labels.