We introduce a novel class of graphical models, termed profile graphical models, that represent, within a single graph, how an external factor influences the dependence structure of a multivariate set of variables. This class is quite general and includes multiple graphs and chain graphs as special cases. Profile graphical models capture the conditional distributions of a multivariate random vector given different levels of a risk factor, and learn how the conditional independence structure among variables may vary across these risk profiles; we formally define this family of models and establish their corresponding Markov properties. We derive key structural and probabilistic properties that underpin a more powerful inferential framework than existing approaches, underscoring that our contribution extends beyond a novel graphical representation.Furthermore, we show that the resulting profile undirected graphical models are independence-compatible with two-block LWF chain graph models.We then develop a Bayesian approach for Gaussian undirected profile graphical models based on continuous spike-and-slab priors to learn shared sparsity structures across different levels of the risk factor. We also design a fast EM algorithm for efficient inference. Inferential properties are explored through simulation studies, including the comparison with competing methods. The practical utility of this class of models is demonstrated through the analysis of protein network data from various subtypes of acute myeloid leukemia. Our results show a more parsimonious network and greater patient heterogeneity than its competitors, highlighting its enhanced ability to capture subject-specific differences.

Quantifying predictive uncertainty is essential for real world machine learning applications, especially in scenarios requiring reliable and interpretable predictions. Many common parametric approaches rely on neural networks to estimate distribution parameters by optimizing the negative log likelihood. However, these methods often encounter challenges like training instability and mode collapse, leading to poor estimates of the mean and variance of the target output distribution. In this work, we propose the Neural Energy Gaussian Mixture Model (NE-GMM), a novel framework that integrates Gaussian Mixture Model (GMM) with Energy Score (ES) to enhance predictive uncertainty quantification. NE-GMM leverages the flexibility of GMM to capture complex multimodal distributions and leverages the robustness of ES to ensure well calibrated predictions in diverse scenarios. We theoretically prove that the hybrid loss function satisfies the properties of a strictly proper scoring rule, ensuring alignment with the true data distribution, and establish generalization error bounds, demonstrating that the model's empirical performance closely aligns with its expected performance on unseen data. Extensive experiments on both synthetic and real world datasets demonstrate the superiority of NE-GMM in terms of both predictive accuracy and uncertainty quantification.

We present AutoStan, a framework in which a command-line interface (CLI) coding agent autonomously builds and iteratively improves Bayesian models written in Stan. The agent operates in a loop, writing a Stan model file, executing MCMC sampling, then deciding whether to keep or revert each change based on two complementary feedback signals: the negative log predictive density (NLPD) on held-out data and the sampler's own diagnostics (divergences, R-hat, effective sample size). We evaluate AutoStan on five datasets with diverse modeling structures. On a synthetic regression dataset with outliers, the agent progresses from naive linear regression to a model with Student-t robustness, nonlinear heteroscedastic structure, and an explicit contamination mixture, matching or outperforming TabPFN, a state-of-the-art black-box method, while remaining fully interpretable. Across four additional experiments, the same mechanism discovers hierarchical partial pooling, varying-slope models with correlated random effects, and a Poisson attack/defense model for soccer. No search algorithm, critic module, or domain-specific instructions are needed. This is, to our knowledge, the first demonstration that a CLI coding agent can autonomously write and iteratively improve Stan code for diverse Bayesian modeling problems.

Retrospective causal questions ask what would have happened to an observed individual had they received a different treatment. We study the problem of estimating $μ(x,y)=\mathbb{E}[Y(1)\mid X=x,Y(0)=y]$, the expected counterfactual outcome for an individual with covariates $x$ and observed outcome $y$, and constructing valid prediction intervals under the Neyman-Rubin superpopulation model. This quantity is generally not identified without additional assumptions. To link the observed and unobserved potential outcomes, we work with a cross-world correlation $ρ(x)=cor(Y(1),Y(0)\mid X=x)$; plausible bounds on $ρ(x)$ enable a principled approach to this otherwise unidentified problem. We introduce retrospective counterfactual estimators $\hatμ_ρ(x,y)$ and prediction intervals $C_ρ(x,y)$ that asymptotically satisfy $P[Y(1)\in C_ρ(x,y)\mid X=x, Y(0)=y]\ge1-α$ under standard causal assumptions. Many common baselines implicitly correspond to endpoint choices $ρ=0$ or $ρ=1$ (ignoring the factual outcome or treating the counterfactual as a shifted factual outcome). Interpolating between these cases through cross-world dependence yields substantial gains in both theory and practice.

Ten years ago, AlphaGo trounced human competitors--and its legacy is still present in today's most advanced bots. Thore Graepel may have been the first human to be vanquished by a superintelligence. In 2015, on his first day as a researcher at Google DeepMind, he was challenged to play against the earliest iteration of AlphaGo--a computer program developed by DeepMind that would prove so effective at the ancient-Chinese game of (or Go, as it is commonly known in the West) that it changed how humans play it, and then upended the field of AI itself. When Graepel faced it, AlphaGo was just a "baby" project, as he put it to me, and he was an accomplished amateur player. But it still took him down.

In recent years, there has been growing interest in causal machine learning estimators for quantifying subject-specific effects of a binary treatment on time-to-event outcomes. Estimation approaches have been proposed which attenuate the inherent regularisation bias in machine learning predictions, with each of these estimators addressing measured confounding, right censoring, and in some cases, left truncation. However, the existing approaches are found to exhibit suboptimal finite-sample performance, with none of the existing estimators fully leveraging the temporal structure of the data, yielding non-smooth treatment effects over time. We address these limitations by introducing surv-iTMLE, a targeted learning procedure for estimating the difference in the conditional survival probabilities under two treatments. Unlike existing estimators, surv-iTMLE accommodates both left truncation and right censoring while enforcing smoothness and boundedness of the estimated treatment effect curve over time. Through extensive simulation studies under both right censoring and left truncation scenarios, we demonstrate that surv-iTMLE outperforms existing methods in terms of bias and smoothness of time-varying effect estimates in finite samples. We then illustrate surv-iTMLE's practical utility by exploring heterogeneity in the effects of immunotherapy on survival among non-small cell lung cancer (NSCLC) patients, revealing clinically meaningful temporal patterns that existing estimators may obscure.

Conditional independence is central to modern statistics, but beyond special parametric families it rarely admits an exact covariance characterization. We introduce the binary expansion group intersection network (BEGIN), a distribution-free graphical representation for multivariate binary data and bit-encoded multinomial variables. For arbitrary binary random vectors and bit representations of multinomial variables, we prove that conditional independence is equivalent to a sparse linear representation of conditional expectations, to a block factorization of the corresponding interaction covariance matrix, and to block diagonality of an associated generalized Schur complement. The resulting graph is indexed by the intersection of multiplicative groups of binary interactions, yielding an analogue of Gaussian graphical modeling beyond the Gaussian setting. This viewpoint treats data bits as atoms and local BEGIN molecules as building blocks for large Markov random fields. We also show how dyadic bit representations allow BEGIN to approximate conditional independence for general random vectors under mild regularity conditions. A key technical device is the Hadamard prism, a linear map that links interaction covariances to group structure.

In this work, we investigate how to develop sharp concentration inequalities for sub-Weibull random variables, including sub-Gaussian and sub-exponential distributions. Although the random variables may not be sub-Guassian, the tail probability around the origin behaves as if they were sub-Gaussian, and the tail probability decays align with the Orlicz $Ψ_α$-tail elsewhere. Specifically, for independent and identically distributed (i.i.d.) $\{X_i\}_{i=1}^n$ with finite Orlicz norm $\|X\|_{Ψ_α}$, our theory unveils that there is an interesting phase transition at $α= 2$ in that $\PPł(ł|\sum_{i=1}^n X_i \r| \geq t\r)$ with $t > 0$ is upper bounded by $2\expł(-C\maxł\{\frac{t^2}{n\|X\|_{Ψ_α}^2},\frac{t^α}{ n^{α-1} \|X\|_{Ψ_α}^α}\r\}\r)$ for $α\geq 2$, and by $2\expł(-C\minł\{\frac{t^2}{n\|X\|_{Ψ_α}^2},\frac{t^α}{ n^{α-1} \|X\|_{Ψ_α}^α}\r\}\r)$ for $1\leq α\leq 2$ with some positive constant $C$. In many scenarios, it is often necessary to distinguish the standard deviation from the Orlicz norm when the latter can exceed the former greatly. To accommodate this, we build a new theoretical analysis framework, and our sharp, flexible concentration inequalities involve the variance and a mixing of Orlicz $Ψ_α$-tails through the min and max functions. Our theory yields new, improved concentration inequalities even for the cases of sub-Gaussian and sub-exponential distributions with $α= 2$ and $1$, respectively. We further demonstrate our theory on martingales, random vectors, random matrices, and covariance matrix estimation. These sharp concentration inequalities can empower more precise non-asymptotic analyses across different statistical and machine learning applications.

Machine learning models of chemical bioactivity are increasingly used for prioritizing a small number of compounds in virtual screening libraries for experimental follow-up. In these applications, assessing model accuracy by early hit enrichment such as Positive Predicted Value (PPV) calculated for top N hits (PPV@N) is more appropriate and actionable than traditional global metrics such as AUC. We present KANEL, an ensemble workflow that combines interpretable Kolmogorov-Arnold Networks (KANs) with XGBoost, random forest, and multilayer perceptron models trained on complementary molecular representations (LillyMol descriptors, RDKit-derived descriptors, and Morgan fingerprints). Across five public PubChem BioAssay datasets (AIDs 485314, 485341, 504466, 624202, and 651820), Optuna-optimized weighted ensembles consistently outperformed the best single model in PPV@128 by 0.06-0.12

Accurate uncertainty quantification is crucial for making reliable decisions in various supervised learning scenarios, particularly when dealing with complex, multimodal data such as images and text. Current approaches often face notable limitations, including rigid assumptions and limited generalizability, constraining their effectiveness across diverse supervised learning tasks. To overcome these limitations, we introduce Generative Score Inference (GSI), a flexible inference framework capable of constructing statistically valid and informative prediction and confidence sets across a wide range of multimodal learning problems. GSI utilizes synthetic samples generated by deep generative models to approximate conditional score distributions, facilitating precise uncertainty quantification without imposing restrictive assumptions about the data or tasks. We empirically validate GSI's capabilities through two representative scenarios: hallucination detection in large language models and uncertainty estimation in image captioning. Our method achieves state-of-the-art performance in hallucination detection and robust predictive uncertainty in image captioning, and its performance is positively influenced by the quality of the underlying generative model. These findings underscore the potential of GSI as a versatile inference framework, significantly enhancing uncertainty quantification and trustworthiness in multimodal learning.