Dynamic Bayesian networks (DBNs) are increasingly used in healthcare due to their ability to model complex temporal relationships in patient data while maintaining interpretability, an essential feature for clinical decision-making. However, existing approaches to handling missing data in longitudinal clinical datasets are largely derived from static Bayesian networks literature, failing to properly account for the temporal nature of the data. This gap limits the ability to quantify uncertainty over time, which is particularly critical in settings such as intensive care, where understanding the temporal dynamics is fundamental for model trustworthiness and applicability across diverse patient groups. Despite the potential of DBNs, a full Bayesian framework that integrates missing data handling remains underdeveloped. In this work, we propose a novel Gibbs sampling-based method for learning DBNs from incomplete data. Our method treats each missing value as an unknown parameter following a Gaussian distribution. At each iteration, the unobserved values are sampled from their full conditional distributions, allowing for principled imputation and uncertainty estimation. We evaluate our method on both simulated datasets and real-world intensive care data from critically ill patients. Compared to standard model-agnostic techniques such as MICE, our Bayesian approach demonstrates superior reconstruction accuracy and convergence properties. These results highlight the clinical relevance of incorporating full Bayesian inference in temporal models, providing more reliable imputations and offering deeper insight into model behavior. Our approach supports safer and more informed clinical decision-making, particularly in settings where missing data are frequent and potentially impactful.

Underwater multi-robot cooperative coverage remains challenging due to partial observability, limited communication, environmental uncertainty, and the lack of access to global localization. To address these issues, this paper presents a semantics-guided fuzzy control framework that couples Large Language Models (LLMs) with interpretable control and lightweight coordination. Raw multimodal observations are compressed by the LLM into compact, human-interpretable semantic tokens that summarize obstacles, unexplored regions, and Objects Of Interest (OOIs) under uncertain perception. A fuzzy inference system with pre-defined membership functions then maps these tokens into smooth and stable steering and gait commands, enabling reliable navigation without relying on global positioning. Then, we further coordinate multiple robots by introducing semantic communication that shares intent and local context in linguistic form, enabling agreement on who explores where while avoiding redundant revisits. Extensive simulations in unknown reef-like environments show that, under limited sensing and communication, the proposed framework achieves robust OOI-oriented navigation and cooperative coverage with improved efficiency and adaptability, narrowing the gap between semantic cognition and distributed underwater control in GPS-denied, map-free conditions.

We present FLOWR:root, an equivariant flow-matching model for pocket-aware 3D ligand generation with joint binding affinity prediction and confidence estimation. The model supports de novo generation, pharmacophore-conditional sampling, fragment elaboration, and multi-endpoint affinity prediction (pIC50, pKi, pKd, pEC50). Training combines large-scale ligand libraries with mixed-fidelity protein-ligand complexes, followed by refinement on curated co-crystal datasets and parameter-efficient finetuning for project-specific adaptation. FLOWR:root achieves state-of-the-art performance in unconditional 3D molecule generation and pocket-conditional ligand design, producing geometrically realistic, low-strain structures. The integrated affinity prediction module demonstrates superior accuracy on the SPINDR test set and outperforms recent models on the Schrodinger FEP+/OpenFE benchmark with substantial speed advantages. As a foundation model, FLOWR:root requires finetuning on project-specific datasets to account for unseen structure-activity landscapes, yielding strong correlation with experimental data. Joint generation and affinity prediction enable inference-time scaling through importance sampling, steering molecular design toward higher-affinity compounds. Case studies validate this: selective CK2$α$ ligand generation against CLK3 shows significant correlation between predicted and quantum-mechanical binding energies, while ER$α$, TYK2 and BACE1 scaffold elaboration demonstrates strong agreement with QM calculations. By integrating structure-aware generation, affinity estimation, and property-guided sampling, FLOWR:root provides a comprehensive foundation for structure-based drug design spanning hit identification through lead optimization.

For machine learning datasets to accurately represent diverse opinions in a population, they must preserve variation in data labels while filtering out spam or low-quality responses. How can we balance annotator reliability and representation? We empirically evaluate how a range of heuristics for annotator filtering affect the preservation of variation on subjective tasks. We find that these methods, designed for contexts in which variation from a single ground-truth label is considered noise, often remove annotators who disagree instead of spam annotators, introducing suboptimal tradeoffs between accuracy and label diversity. We find that conservative settings for annotator removal (<5%) are best, after which all tested methods increase the mean absolute error from the true average label. We analyze performance on synthetic spam to observe that these methods often assume spam annotators are more random than real spammers tend to be: most spammers are distributionally indistinguishable from real annotators, and the minority that are distinguishable tend to give relatively fixed answers, not random ones. Thus, tasks requiring the preservation of variation reverse the intuition of existing spam filtering methods: spammers tend to be less random than non-spammers, so metrics that assume variation is spam fare worse. These results highlight the need for spam removal methods that account for label diversity.

We address the challenge of training diffusion models to sample from unnormalized energy distributions in the absence of data, the so-called diffusion samplers. Although these approaches have shown promise, they struggle to scale in more demanding scenarios where energy evaluations are expensive and the sampling space is high-dimensional. To address this limitation, we propose a scalable and sample-efficient framework that properly harmonizes the powerful classical sampling method and the diffusion sampler. Specifically, we utilize Monte Carlo Markov chain (MCMC) samplers with a novelty-based auxiliary energy as a Searcher to collect off-policy samples, using an auxiliary energy function to compensate for exploring modes the diffusion sampler rarely visits. These off-policy samples are then combined with on-policy data to train the diffusion sampler, thereby expanding its coverage of the energy landscape. Furthermore, we identify primacy bias, i.e., the preference of samplers for early experience during training, as the main cause of mode collapse during training, and introduce a periodic re-initialization trick to resolve this issue. Our method significantly improves sample efficiency on standard benchmarks for diffusion samplers and also excels at higher-dimensional problems and real-world molecular conformer generation.

--Rule-based systems are a very popular form of explainable AI, particularly in the fuzzy community, where fuzzy rules are widely used for control and classification problems. However, fuzzy rule-based classifiers struggle to reach bigger traction outside of fuzzy venues, because users sometimes do not know about fuzzy and because fuzzy partitions are not so easy to interpret in some situations. In this work, we propose a methodology to reduce fuzzy rule-based classifiers to crisp rule-based classifiers. We study different possible crisp descriptions and implement an algorithm to obtain them. Also, we analyze the complexity of the resulting crisp classifiers. We believe that our results can help both fuzzy and non-fuzzy practitioners understand better the way in which fuzzy rule bases partition the feature space and how easily one system can be translated to another and vice versa. Our complexity metric can also help to choose between different fuzzy classifiers based on what the equivalent crisp partitions look like.

In many decision settings, the definitive ground truth is either non-existent or inaccessible. We introduce a framework for evaluating classifiers based solely on human judgments. In such cases, it is helpful to compare automated classifiers to human judgment. We quantify a classifier's performance by its rater equivalence: the smallest number of human raters whose combined judgment matches the classifier's performance. Our framework uses human-generated labels both to construct benchmark panels and to evaluate performance. We distinguish between two models of utility: one based on agreement with the assumed but inaccessible ground truth, and one based on matching individual human judgments. Using case studies and formal analysis, we demonstrate how this framework can inform the evaluation and deployment of AI systems in practice.

Generative Bayesian Filtering (GBF) provides a powerful and flexible framework for performing posterior inference in complex nonlinear and non-Gaussian state-space models. Our approach extends Generative Bayesian Computation (GBC) to dynamic settings, enabling recursive posterior inference using simulation-based methods powered by deep neural networks. GBF does not require explicit density evaluations, making it particularly effective when observation or transition distributions are analytically intractable. To address parameter learning, we introduce the Generative-Gibbs sampler, which bypasses explicit density evaluation by iteratively sampling each variable from its implicit full conditional distribution. Such technique is broadly applicable and enables inference in hierarchical Bayesian models with intractable densities, including state-space models. We assess the performance of the proposed methodologies through both simulated and empirical studies, including the estimation of $α$-stable stochastic volatility models. Our findings indicate that GBF significantly outperforms existing likelihood-free approaches in accuracy and robustness when dealing with intractable state-space models.

Bayesian experimental design (BED) provides a principled framework for optimizing data collection, but existing approaches do not apply to crucial real-world settings such as dynamical systems with partial observability, where only noisy and incomplete observations are available. These systems are naturally modeled as state-space models (SSMs), where latent states mediate the link between parameters and data, making the likelihood -- and thus information-theoretic objectives like the expected information gain (EIG) -- intractable. In addition, the dynamical nature of the system requires online algorithms that update posterior distributions and select designs sequentially in a computationally efficient manner. We address these challenges by deriving new estimators of the EIG and its gradient that explicitly marginalize latent states, enabling scalable stochastic optimization in nonlinear SSMs. Our approach leverages nested particle filters (NPFs) for efficient online inference with convergence guarantees. Applications to realistic models, such as the susceptible-infected-recovered (SIR) and a moving source location task, show that our framework successfully handles both partial observability and online computation.

Rectified flow (Liu et al., 2022; Liu, 2022; Wu et al., 2023) is a method for defining a transport map between two distributions, and enjoys popularity in machine learning, although theoretical results supporting the validity of these methods are scant. The rectified flow can be regarded as an approximation to optimal transport, but in contrast to other transport methods that require optimization over a function space, computing the rectified flow only requires standard statistical tools such as regression or density estimation. Because of this, one can leverage standard data analysis tools for regression and density estimation to develop empirical versions of transport maps. We study some structural properties of the rectified flow, including existence, uniqueness, and regularity, as well as the related statistical properties, such as rates of convergence and central limit theorems, for some selected estimators. To do so, we analyze separately the bounded and unbounded cases as each presents unique challenges. In both cases, we are able to establish convergence at faster rates than the ones for the usual nonparametric regression and density estimation.