Textual data are often collected alongside structured response variables, but prediction and interpretation are commonly treated as separate tasks. This paper studies rating prediction as an initial case of interpretable text-response modelling, where the aim is to learn textual representations that are both semantically meaningful and aligned with an external response. We propose a joint non-negative matrix factorisation and binomial regression model, in which the document-topic representation is learned from both text reconstruction and rating prediction. Simulation experiments and a real-world review dataset show that the model can recover stable response-relevant textual signals and achieve competitive performance against linear and ridge regression baselines. The framework provides a practical step towards interpretable modelling of text-linked outcomes, with potential extensions to other response types beyond bounded ratings.

Large language models (LLMs) have gained significant attention in chemistry. However, most existing datasets center on molecular-level property prediction and overlook the role of fine-grained functional group (FG) information. Incorporating FG-level data can provide valuable prior knowledge that links molecular structures with textual descriptions, which can be used to build more interpretable, structureaware LLMs for reasoning on molecule-related tasks. Moreover, LLMs can learn from such fine-grained information to uncover hidden relationships between specific functional groups and molecular properties, thereby advancing molecular design and drug discovery. Here, we introduce FGBench, a dataset comprising 625K molecular property reasoning problems with functional group information. Functional groups are precisely annotated and localized within the molecule, which ensures the dataset's interoperability, thereby facilitating further multimodal applications. FGBench includes both regression and classification tasks on 245 different functional groups across three categories for molecular property reasoning: (1) single functional group impacts, (2) multiple functional group interactions, and (3) direct molecular comparisons. In the benchmark of state-of-the-art LLMs on 7K curated data, the results indicate that current LLMs struggle with FG-level property reasoning, highlighting the need to enhance reasoning capabilities in LLMs for chemistry tasks. We anticipate that the methodology employed in FGBench to construct datasets with functional group-level information will serve as a foundational framework for generating new question-answer pairs, enabling LLMs to better understand fine-grained molecular structure-property relationships.

Hyperparameter tuning almost always means search: fit the model at every value on a grid, score each by cross-validation, and keep the winner. For spline regression that search is unnecessary. The optimal resolution can be solved for in closed form, to the accuracy an exhaustive search reaches, at a fraction of the compute. Three ingredients make this possible: classical approximation theory pins the squared bias to a known power of the resolution G, exactly the Kolmogorov n-width of the smoothness class; the basis dimension is an explicit polynomial in G; and leave-one-out error follows from a single fit via the PRESS identity. Balancing the two known curves gives the minimizer analytically. We extend this calculus to many coordinates by replacing ambient input dimension with interaction order, the number of active low-order components in an ANOVA decomposition, yielding a scaling law in which the optimal resolution and error are power functions of the effective density (sample size per active component), with input dimension absent from the exponent. The law becomes an algorithm. KORE (Kolmogorov-optimal Order-aware Resolution Estimation) fits two pilot resolutions, solves a leverage-calibrated 2x2 system for the bias and noise scales, and evaluates the closed-form plug-in resolution with a tiny leave-one-out certificate: about a dozen fits instead of a full grid sweep, with a consistency guarantee as the sample grows. Across additive and sparse pairwise targets up to 80 input dimensions, KORE matches exhaustive 3-fold cross-validation and the full classical ladder (GCV, Mallows' Cp, AIC, BIC) while fitting roughly 8x fewer models; on 36 real tabular datasets it ranks first among 21 methods in accuracy per unit of compute, ahead of tuned boosters and kernel machines. When complexity lives in low interaction order, solving for the resolution beats searching for it.

Transformers have emerged as powerful meta-learners, with growing evidence that they implement learning algorithms within their forward pass. We study this phenomenon in the context of denoising, presenting a unified framework that shows Transformers can implement (a) manifold denoising via Laplacian flows, (b) score-based denoising from diffusion models, and (c) a generalized form of anisotropic diffusion denoising. Our theory establishes exact equivalence between Transformer attention updates and these algorithms. Empirically, we validate these findings on image denoising tasks, showing that even simple Transformers can perform robust denoising both with and without context. These results illustrate the Transformer's flexibility as a denoising meta-learner.

Long-term Time Series Forecasting (LTSF) tasks, which leverage the current data sequence as input to predict the future sequence, have become increasingly crucial in real-world applications such as weather forecasting and planning of electricity consumption. However, state-of-the-art LTSF models often fail to achieve prediction output alignment for the same timestamps across lagged input sequences.

We consider the problem of recovering a mental target (e.g., an image of a face) that a participant has in mind from paired EEG (i.e., brain responses) and image (i.e., perceived faces) data collected during interactive sessions without access to labeled information. The problem has been previously explored with labeled data but not via self-calibration, where labeled data is unavailable. Here, we present the first framework and an algorithm, CURSOR, that learns to recover unknown mental targets without access to labeled data or pre-trained decoders. Our experiments on naturalistic images of faces demonstrate that CURSOR can (1) predict image similarity scores that correlate with human perceptual judgments without any label information, (2) use these scores to rank stimuli against an unknown mental target, and (3) generate new stimuli indistinguishable from the unknown mental target (validated via a user study, N = 53). We release the brain response data set (N = 29), associated face images used as stimuli data, and a codebase to initiate further research on this novel task.

Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends critically on robust benchmarks and minimal, information-rich datasets that enable meaningful model evaluation. This paper critically examines common datasets and reported metrics for a crystal structure prediction task--generating the most likely structures given the chemical composition of a material. We focus on three key issues: First, materials datasets should contain unique crystal structures; for example, we show that the widely-utilized carbon-24 dataset only contains 40%unique structures. Second, materials datasets should not be split randomly if polymorphs of many different compositions are numerous, which we find to be the case for the perov-5 and MP-20 datasets.

Accurate, high-resolution ocean forecasting is crucial for maritime operations and environmental monitoring. While traditional numerical models are capable of producing sub-daily, eddy-resolving forecasts, they are computationally intensive and face challenges in maintaining accuracy at fine spatial and temporal scales. In contrast, recent data-driven approaches offer improved computational efficiency and emerging potential, yet typically operate at daily resolution and struggle with sub-daily predictions due to error accumulation over time. We introduce FuXiOcean, the first data-driven global ocean forecasting model achieving six-hourly predictions at eddy-resolving 1/12 spatial resolution, reaching depths of up to 1500 meters. The model architecture integrates a context-aware feature extraction module with a predictive network employing stacked attention blocks. The core innovation is the Mixture-of-Time (MoT) module, which adaptively integrates predictions from multiple temporal contexts by learning variable-specific reliability, mitigating cumulative errors in sequential forecasting. Through comprehensive experimental evaluation, FuXi-Ocean demonstrates superior skill in predicting key variables, including temperature, salinity, and currents, across multiple depths.

Real-world spatio-temporal forecasting must handle irregular time points, spatially sparse observations, and the need for uncertainty quantification. This setting is often further compounded by nonlocal interactions (long-range spatial coupling). Modeling continuous-space, continuous-time nonlocal dynamics naturally leads to infinite-dimensional integro-differential equations (IDEs), making principled Bayesian inference intractable. We propose the NonLocal Bayesian Spatio-Temporal model (NLBST), a hierarchical Bayesian framework for continuous spatio-temporal fields that learns explicit nonlocal coupling while retaining tractable inference. NLBST represents the latent field via a coordinate-based spatial basis expansion and models the coefficient process with a continuous-time ODE whose learnable linear operator corresponds to a Galerkin reduction of a nonlocal IDE; a Neural ODE residual captures additional nonlinear dynamics. A linear-Gaussian observation model enables Kalman-style sequential updates under missing and irregular observations, while the spatial basis representation enables inductive prediction at unmeasured locations without retraining. Global parameters are learned via variational inference, and uncertainty is handled through a Bayesian hierarchy. Experiments on synthetic and real-world datasets demonstrate strong forecasting and spatial generalization with well-calibrated uncertainty, yielding substantial gains over baselines in strongly nonlocal and partially observed regimes.

Understanding how a prediction model will perform in a new environment before deployment is essential to preventing harm when algorithms inform decision-making. Two common sources of model performance degradation are (i) covariate shift, where the target covariate distribution differs from the source, and (ii) selective labels, where the observability of outcomes depends on historical decisions. We study pre-deployment model evaluation under the joint presence of covariate shift and labeling of outcomes selectively based on observed features. In particular, we present a double machine learning procedure for estimating the target risk of an arbitrary black-box prediction model under a general loss function. We show identification of this estimand under standard assumptions and derive a bias-corrected estimator based on the influence function of the target risk. Finally, we evaluate our estimator through experiments using the eICU electronic health records database, showing that it tracks the true target risk more accurately than methods that address either selective labels or covariate shift alone, as well as baselines that combine standard plug-in approaches.