The de novo generation of molecules with desirable properties is a critical challenge, where diffusion models are computationally intensive and autoregressive models struggle with error propagation. In this work, we introduce the Graph VQ-Transformer (GVT), a two-stage generative framework that achieves both high accuracy and efficiency. The core of our approach is a novel Graph Vector Quantized Variational Autoencoder (VQ-VAE) that compresses molecular graphs into high-fidelity discrete latent sequences. By synergistically combining a Graph Transformer with canonical Reverse Cuthill-McKee (RCM) node ordering and Rotary Positional Embeddings (RoPE), our VQ-VAE achieves near-perfect reconstruction rates. An autoregressive Transformer is then trained on these discrete latents, effectively converting graph generation into a well-structured sequence modeling problem. Crucially, this mapping of complex graphs to high-fidelity discrete sequences bridges molecular design with the powerful paradigm of large-scale sequence modeling, unlocking potential synergies with Large Language Models (LLMs). Extensive experiments show that GVT achieves state-of-the-art or highly competitive performance across major benchmarks like ZINC250k, MOSES, and GuacaMol, and notably outperforms leading diffusion models on key distribution similarity metrics such as FCD and KL Divergence. With its superior performance, efficiency, and architectural novelty, GVT not only presents a compelling alternative to diffusion models but also establishes a strong new baseline for the field, paving the way for future research in discrete latent-space molecular generation.

Organic photovoltaic (OPV) materials offer a promising path toward sustainable energy generation, but their development is limited by the difficulty of identifying high performance donor and acceptor pairs with strong power conversion efficiencies (PCEs). Existing design strategies typically focus on either the donor or the acceptor alone, rather than using a unified approach capable of modeling both components. In this work, we introduce a dual machine learning framework for OPV discovery that combines predictive modeling with generative molecular design. We present the Organic Photovoltaic Donor Acceptor Dataset (OPV2D), the largest curated dataset of its kind, containing 2000 experimentally characterized donor acceptor pairs. Using this dataset, we develop the Organic Photovoltaic Classifier (OPVC) to predict whether a material exhibits OPV behavior, and a hierarchical graph neural network that incorporates multi task learning and donor acceptor interaction modeling. This framework includes the Molecular Orbital Energy Estimator (MOE2) for predicting HOMO and LUMO energy levels, and the Photovoltaic Performance Predictor (P3) for estimating PCE. In addition, we introduce the Material Generative Pretrained Transformer (MatGPT) to produce synthetically accessible organic semiconductors, guided by a reinforcement learning strategy with three objective policy optimization. By linking molecular representation learning with performance prediction, our framework advances data driven discovery of high performance OPV materials.

Fault intensity diagnosis (FID) plays a pivotal role in monitoring and maintaining mechanical devices within complex industrial systems. As current FID methods are based on chain of thought without considering dependencies among target classes. To capture and explore dependencies, we propose a hierarchical knowledge guided fault intensity diagnosis framework (HKG) inspired by the tree of thought, which is amenable to any representation learning methods. The HKG uses graph convolutional networks to map the hierarchical topological graph of class representations into a set of interdependent global hierarchical classifiers, where each node is denoted by word embeddings of a class. These global hierarchical classifiers are applied to learned deep features extracted by representation learning, allowing the entire model to be end-to-end learnable. In addition, we develop a re-weighted hierarchical knowledge correlation matrix (Re-HKCM) scheme by embedding inter-class hierarchical knowledge into a data-driven statistical correlation matrix (SCM) which effectively guides the information sharing of nodes in graphical convolutional neural networks and avoids over-smoothing issues. The Re-HKCM is derived from the SCM through a series of mathematical transformations. Extensive experiments are performed on four real-world datasets from different industrial domains (three cavitation datasets from SAMSON AG and one existing publicly) for FID, all showing superior results and outperform recent state-of-the-art FID methods.

How do Large Language Models understand moral dimensions compared to humans? This first large-scale Bayesian evaluation of market-leading language models provides the answer. In contrast to prior work using deterministic ground truth (majority or inclusion rules), we model annotator disagreements to capture both aleatoric uncertainty (inherent human disagreement) and epistemic uncertainty (model domain sensitivity). We evaluated the best language models (Claude Sonnet 4, DeepSeek-V3, Llama 4 Maverick) across 250K+ annotations from nearly 700 annotators in 100K+ texts spanning social networks, news and forums. Our GPU-optimized Bayesian framework processed 1M+ model queries, revealing that AI models typically rank among the top 25\% of human annotators, performing much better than average balanced accuracy. Importantly, we find that AI produces far fewer false negatives than humans, highlighting their more sensitive moral detection capabilities.

Data-driven methods for electrocardiogram (ECG) interpretation are rapidly progressing. Large datasets have enabled advances in artificial intelligence (AI) based ECG analysis, yet limitations in annotation quality, size, and scope remain major challenges. Here we present CODE-II, a large-scale real-world dataset of 2,735,269 12-lead ECGs from 2,093,807 adult patients collected by the Telehealth Network of Minas Gerais (TNMG), Brazil. Each exam was annotated using standardized diagnostic criteria and reviewed by cardiologists. A defining feature of CODE-II is a set of 66 clinically meaningful diagnostic classes, developed with cardiologist input and routinely used in telehealth practice. We additionally provide an open available subset: CODE-II-open, a public subset of 15,000 patients, and the CODE-II-test, a non-overlapping set of 8,475 exams reviewed by multiple cardiologists for blinded evaluation. A neural network pre-trained on CODE-II achieved superior transfer performance on external benchmarks (PTB-XL and CPSC 2018) and outperformed alternatives trained on larger datasets.

Embedding non-restrictive prior knowledge, such as energy conservation laws, in learning-based approaches is a key motive to construct physically consistent models from limited data, relevant for, e.g., model-based control. Recent work incorporates Hamiltonian dynamics into Gaussian Process (GP) regression to obtain uncertainty-quantifying models that adhere to the underlying physical principles. However, these works rely on velocity or momentum data, which is rarely available in practice. In this paper, we consider dynamics learning with non-conservative Hamiltonian GPs, and address the more realistic problem setting of learning from input-output data. We provide a fully Bayesian scheme for estimating probability densities of unknown hidden states, of GP hyperparameters, as well as of structural hyperparameters, such as damping coefficients. Considering the computational complexity of GPs, we take advantage of a reduced-rank GP approximation and leverage its properties for computationally efficient prediction and training. The proposed method is evaluated in a nonlinear simulation case study and compared to a state-of-the-art approach that relies on momentum measurements.

Adversarial training has emerged as a key technique to enhance model robustness against adversarial input perturbations. Many of the existing methods rely on computationally expensive min-max problems that limit their application in practice. We propose a novel formulation of adversarial training in reproducing kernel Hilbert spaces, shifting from input to feature-space perturbations. This reformu-lation enables the exact solution of inner maximization and efficient optimization. It also provides a regularized estimator that naturally adapts to the noise level and the smoothness of the underlying function. We establish conditions under which the feature-perturbed formulation is a relaxation of the original problem and propose an efficient optimization algorithm based on iterative kernel ridge regression. We provide generalization bounds that help to understand the properties of the method. We also extend the formulation to multiple kernel learning. Empirical evaluation shows good performance in both clean and adversarial settings.

Graph generation is a fundamental problem in graph learning with broad applications across Web-scale systems, knowledge graphs, and scientific domains such as drug and material discovery. Recent approaches leverage diffusion models for step-by-step generation, yet unconditional diffusion offers little control over desired properties, often leading to unstable quality and difficulty in incorporating new objectives. Inference-time guidance methods mitigate these issues by adjusting the sampling process without retraining, but they remain inherently local, heuristic, and limited in controllability. To overcome these limitations, we propose TreeDiff, a Monte Carlo Tree Search (MCTS) guided dual-space diffusion framework for controllable graph generation. TreeDiff is a plug-and-play inference-time method that expands the search space while keeping computation tractable. Specifically, TreeDiff introduces three key designs to make it practical and scalable: (1) a macro-step expansion strategy that groups multiple denoising updates into a single transition, reducing tree depth and enabling long-horizon exploration; (2) a dual-space denoising mechanism that couples efficient latent-space denoising with lightweight discrete correction in graph space, ensuring both scalability and structural fidelity; and (3) a dual-space verifier that predicts long-term rewards from partially denoised graphs, enabling early value estimation and removing the need for full rollouts. Extensive experiments on 2D and 3D molecular generation benchmarks, under both unconditional and conditional settings, demonstrate that TreeDiff achieves state-of-the-art performance. Notably, TreeDiff exhibits favorable inference-time scaling: it continues to improve with additional computation, while existing inference-time methods plateau early under limited resources.

Responsible use of Authorship Verification (AV) systems not only requires high accuracy but also interpretable solutions. More importantly, for systems to be used to make decisions with real-world consequences requires the model's prediction to be explainable using interpretable features that can be traced to the original texts. Neural methods achieve high accuracies, but their representations lack direct interpretability. Furthermore, LLM predictions cannot be explained faithfully -- if there is an explanation given for a prediction, it doesn't represent the reasoning process behind the model's prediction. In this paper, we introduce Residualized Similarity (RS), a novel method that supplements systems using interpretable features with a neural network to improve their performance while maintaining interpretability. Authorship verification is fundamentally a similarity task, where the goal is to measure how alike two documents are. The key idea is to use the neural network to predict a similarity residual, i.e. the error in the similarity predicted by the interpretable system. Our evaluation across four datasets shows that not only can we match the performance of state-of-the-art authorship verification models, but we can show how and to what degree the final prediction is faithful and interpretable.

Recent advances in large language models (LLMs) have enabled a new class of AI agents that automate multiple stages of the data science workflow by integrating planning, tool use, and multimodal reasoning across text, code, tables, and visuals. This survey presents the first comprehensive, lifecycle-aligned taxonomy of data science agents, systematically analyzing and mapping forty-five systems onto the six stages of the end-to-end data science process: business understanding and data acquisition, exploratory analysis and visualization, feature engineering, model building and selection, interpretation and explanation, and deployment and monitoring. In addition to lifecycle coverage, we annotate each agent along five cross-cutting design dimensions: reasoning and planning style, modality integration, tool orchestration depth, learning and alignment methods, and trust, safety, and governance mechanisms. Beyond classification, we provide a critical synthesis of agent capabilities, highlight strengths and limitations at each stage, and review emerging benchmarks and evaluation practices. Our analysis identifies three key trends: most systems emphasize exploratory analysis, visualization, and modeling while neglecting business understanding, deployment, and monitoring; multimodal reasoning and tool orchestration remain unresolved challenges; and over 90% lack explicit trust and safety mechanisms. We conclude by outlining open challenges in alignment stability, explainability, governance, and robust evaluation frameworks, and propose future research directions to guide the development of robust, trustworthy, low-latency, transparent, and broadly accessible data science agents.