In the face of evolving cyber threats such as malware, ransomware and phishing, autonomous cybersecurity defense (ACD) systems have become essential for real-time threat detection and response with optional human intervention. However, existing ACD systems rely on limiting assumptions, particularly the stationarity of the underlying network dynamics. In real-world scenarios, network topologies can change due to actions taken by attackers or defenders, system failures, or time evolution of networks, leading to failures in the adaptive capabilities of current defense agents. Moreover, many agents are trained on static environments, resulting in overfitting to specific topologies, which hampers their ability to generalize to out-of-distribution network topologies. This work addresses these challenges by exploring methods for developing agents to learn generalizable policies across dynamic network environments -- general ACD (GACD).

Bias in predictive machine learning (ML) models is a fundamental challenge due to the skewed or unfair outcomes produced by biased models. Existing mitigation strategies rely on either post-hoc corrections or rigid constraints. However, emerging research claims that these techniques can limit scalability and reduce generalizability. To address this, this paper introduces a feature-wise mixing framework to mitigate contextual bias. This was done by redistributing feature representations across multiple contextual datasets. To assess feature-wise mixing's effectiveness, four ML classifiers were trained using cross-validation and evaluated with bias-sensitive loss functions, including disparity metrics and mean squared error (MSE), which served as a standard measure of predictive performance. The proposed method achieved an average bias reduction of 43.35% and a statistically significant decrease in MSE across all classifiers trained on mixed datasets. Additionally, benchmarking against established bias mitigation techniques found that feature-wise mixing consistently outperformed SMOTE oversampling and demonstrated competitive effectiveness without requiring explicit bias attribute identification. Feature-wise mixing efficiently avoids the computational overhead typically associated with fairness-aware learning algorithms. Future work could explore applying feature-wise mixing for real-world fields where accurate predictions are necessary.

Computational methods for learning to sample from the Boltzmann distribution -- where the target distribution is known only up to an unnormalized energy function -- have advanced significantly recently. Due to the lack of explicit target samples, however, prior diffusion-based methods, known as diffusion samplers, often require importance-weighted estimation or complicated learning processes. Both trade off scalability with extensive evaluations of the energy and model, thereby limiting their practical usage. In this work, we propose Adjoint Schrödinger Bridge Sampler (ASBS), a new diffusion sampler that employs simple and scalable matching-based objectives yet without the need to estimate target samples during training. ASBS is grounded on a mathematical model -- the Schrödinger Bridge -- which enhances sampling efficiency via kinetic-optimal transportation. Through a new lens of stochastic optimal control theory, we demonstrate how SB-based diffusion samplers can be learned at scale via Adjoint Matching and prove convergence to the global solution. Notably, ASBS generalizes the recent Adjoint Sampling (Havens et al., 2025) to arbitrary source distributions by relaxing the so-called memoryless condition that largely restricts the design space. Through extensive experiments, we demonstrate the effectiveness of ASBS on sampling from classical energy functions, amortized conformer generation, and molecular Boltzmann distributions.

The opacity of many supervised learning algorithms remains a key challenge, hindering scientific discovery and limiting broader deployment -- particularly in high-stakes domains. This paper develops model- and distribution-agnostic significance tests to assess the influence of input features in any regression or classification algorithm. Our method evaluates a feature's incremental contribution to model performance by masking its values across samples. Under the null hypothesis, the distribution of performance differences across a test set has a non-positive median. We construct a uniformly most powerful, randomized sign test for this median, yielding exact p-values for assessing feature significance and confidence intervals with exact coverage for estimating population-level feature importance. The approach requires minimal assumptions, avoids model retraining or auxiliary models, and remains computationally efficient even for large-scale, high-dimensional settings. Experiments on synthetic tasks validate its statistical and computational advantages, and applications to real-world data illustrate its practical utility.

We present `GL-LowPopArt`, a novel Catoni-style estimator for generalized low-rank trace regression. Building on `LowPopArt` (Jang et al., 2024), it employs a two-stage approach: nuclear norm regularization followed by matrix Catoni estimation. We establish state-of-the-art estimation error bounds, surpassing existing guarantees (Fan et al., 2019; Kang et al., 2022), and reveal a novel experimental design objective, $\mathrm{GL}(π)$. The key technical challenge is controlling bias from the nonlinear inverse link function, which we address by our two-stage approach. We prove a *local* minimax lower bound, showing that our `GL-LowPopArt` enjoys instance-wise optimality up to the condition number of the ground-truth Hessian. Applications include generalized linear matrix completion, where `GL-LowPopArt` achieves a state-of-the-art Frobenius error guarantee, and **bilinear dueling bandits**, a novel setting inspired by general preference learning (Zhang et al., 2024). Our analysis of a `GL-LowPopArt`-based explore-then-commit algorithm reveals a new, potentially interesting problem-dependent quantity, along with improved Borda regret bound than vectorization (Wu et al., 2024).

Endowing deep models with the ability to generalize in dynamic scenarios is of vital significance for real-world deployment, given the continuous and complex changes in data distribution. Recently, evolving domain generalization (EDG) has emerged to address distribution shifts over time, aiming to capture evolving patterns for improved model generalization. However, existing EDG methods may suffer from spurious correlations by modeling only the dependence between data and targets across domains, creating a shortcut between task-irrelevant factors and the target, which hinders generalization. To this end, we design a time-aware structural causal model (SCM) that incorporates dynamic causal factors and the causal mechanism drifts, and propose \textbf{S}tatic-D\textbf{YN}amic \textbf{C}ausal Representation Learning (\textbf{SYNC}), an approach that effectively learns time-aware causal representations. Specifically, it integrates specially designed information-theoretic objectives into a sequential VAE framework which captures evolving patterns, and produces the desired representations by preserving intra-class compactness of causal factors both across and within domains. Moreover, we theoretically show that our method can yield the optimal causal predictor for each time domain. Results on both synthetic and real-world datasets exhibit that SYNC can achieve superior temporal generalization performance.

The appearance of singularities in the function of interest constitutes a fundamental challenge in scientific computing. It can significantly undermine the effectiveness of numerical schemes for function approximation, numerical integration, and the solution of partial differential equations (PDEs), etc. The problem becomes more sophisticated if the location of the singularity is unknown, which is often encountered in solving PDEs. Detecting the singularity is therefore critical for developing efficient adaptive methods to reduce computational costs in various applications. In this paper, we consider singularity detection in a purely data-driven setting. Namely, the input only contains given data, such as the vertex set from a mesh. To overcome the limitation of the raw unlabeled data, we propose a self-supervised learning (SSL) framework for estimating the location of the singularity. A key component is a filtering procedure as the pretext task in SSL, where two filtering methods are presented, based on $k$ nearest neighbors and kernel density estimation, respectively. We provide numerical examples to illustrate the potential pathological or inaccurate results due to the use of raw data without filtering. Various experiments are presented to demonstrate the ability of the proposed approach to deal with input perturbation, label corruption, and different kinds of singularities such interior circle, boundary layer, concentric semicircles, etc.

Simulation-based problems involving mixed-variable inputs frequently feature domains that are hierarchical, conditional, heterogeneous, or tree-structured. These characteristics pose challenges for data representation, modeling, and optimization. This paper reviews extensive literature on these structured input spaces and proposes a unified framework that generalizes existing approaches. In this framework, input variables may be continuous, integer, or categorical. A variable is described as meta if its value governs the presence of other decreed variables, enabling the modeling of conditional and hierarchical structures. We further introduce the concept of partially-decreed variables, whose activation depends on contextual conditions. To capture these inter-variable hierarchical relationships, we introduce design space graphs, combining principles from feature modeling and graph theory. This allows the definition of general hierarchical domains suitable for describing complex system architectures. The framework supports the use of surrogate models over such domains and integrates hierarchical kernels and distances for efficient modeling and optimization. The proposed methods are implemented in the open-source Surrogate Modeling Toolbox (SMT 2.0), and their capabilities are demonstrated through applications in Bayesian optimization for complex system design, including a case study in green aircraft architecture.

Causal inference is central to statistics and scientific discovery, enabling researchers to identify cause-and-effect relationships beyond associations. While traditionally studied within Euclidean spaces, contemporary applications increasingly involve complex, non-Euclidean data structures that reside in abstract metric spaces, known as random objects, such as images, shapes, networks, and distributions. This paper introduces a novel framework for causal inference with continuous treatments applied to non-Euclidean data. To address the challenges posed by the lack of linear structures, we leverage Hilbert space embeddings of the metric spaces to facilitate Fréchet mean estimation and causal effect mapping. Motivated by a study on the impact of exposure to fine particulate matter on age-at-death distributions across U.S. counties, we propose a nonparametric, doubly-debiased causal inference approach for outcomes as random objects with continuous treatments. Our framework can accommodate moderately high-dimensional vector-valued confounders and derive efficient influence functions for estimation to ensure both robustness and interpretability. We establish rigorous asymptotic properties of the cross-fitted estimators and employ conformal inference techniques for counterfactual outcome prediction. Validated through numerical experiments and applied to real-world environmental data, our framework extends causal inference methodologies to complex data structures, broadening its applicability across scientific disciplines.

This paper investigates the impact of posterior drift on out-of-sample forecasting accuracy in overparametrized machine learning models. We document the loss in performance when the loadings of the data generating process change between the training and testing samples. This matters crucially in settings in which regime changes are likely to occur, for instance, in financial markets. Applied to equity premium forecasting, our results underline the sensitivity of a market timing strategy to sub-periods and to the bandwidth parameters that control the complexity of the model. For the average investor, we find that focusing on holding periods of 15 years can generate very heterogeneous returns, especially for small bandwidths. Large bandwidths yield much more consistent outcomes, but are far less appealing from a risk-adjusted return standpoint. All in all, our findings tend to recommend cautiousness when resorting to large linear models for stock market predictions.