ReadMOF: Structure-Free Semantic Embeddings from Systematic MOF Nomenclature for Machine Learning

Systematic chemical names, such as IUPAC-style nomenclature for metal-organic frameworks (MOFs), contain rich structural and compositional information in a standardized textual format. Here we introduce ReadMOF, which is, to our knowledge, the first nomenclature-free machine learning framework that leverages these names to model structure-property relationships without requiring atomic coordinates or connectivity graphs. By employing pretrained language models, ReadMOF converts systematic MOF names from the Cambridge Structural Database (CSD) into vector embeddings that closely represent traditional structure-based descriptors. These embeddings enable applications in materials informatics, including property prediction, similarity retrieval, and clustering, with performance comparable to geometry-dependent methods. When combined with large language models, ReadMOF also establishes chemically meaningful reasoning ability with textual input only. Our results show that structured chemical language, interpreted through modern natural language processing techniques, can provide a scalable, interpretable, and geometry-independent alternative to conventional molecular representations. This approach opens new opportunities for language-driven discovery in materials science.

Spatiotemporal System Forecasting with Irregular Time Steps via Masked Autoencoder

Predicting high-dimensional dynamical systems with irregular time steps presents significant challenges for current data-driven algorithms. These irregularities arise from missing data, sparse observations, or adaptive computational techniques, reducing prediction accuracy. To address these limitations, we propose a novel method: a Physics-Spatiotemporal Masked Autoencoder. This method integrates convolutional autoencoders for spatial feature extraction with masked autoencoders optimised for irregular time series, leveraging attention mechanisms to reconstruct the entire physical sequence in a single prediction pass. The model avoids the need for data imputation while preserving physical integrity of the system. Here, 'physics' refers to high-dimensional fields generated by underlying dynamical systems, rather than the enforcement of explicit physical constraints or PDE residuals. We evaluate this approach on multiple simulated datasets and real-world ocean temperature data. The results demonstrate that our method achieves significant improvements in prediction accuracy, robustness to nonlinearities, and computational efficiency over traditional convolutional and recurrent network methods. The model shows potential for capturing complex spatiotemporal patterns without requiring domain-specific knowledge, with applications in climate modelling, fluid dynamics, ocean forecasting, environmental monitoring, and scientific computing.

Uni-Flow: a unified autoregressive-diffusion model for complex multiscale flows

Spatiotemporal flows govern diverse phenomena across physics, biology, and engineering, yet modelling their multiscale dynamics remains a central challenge. Despite major advances in physics-informed machine learning, existing approaches struggle to simultaneously maintain long-term temporal evolution and resolve fine-scale structure across chaotic, turbulent, and physiological regimes. Here, we introduce Uni-Flow, a unified autoregressive-diffusion framework that explicitly separates temporal evolution from spatial refinement for modelling complex dynamical systems. The autoregressive component learns low-resolution latent dynamics that preserve large-scale structure and ensure stable long-horizon rollouts, while the diffusion component reconstructs high-resolution physical fields, recovering fine-scale features in a small number of denoising steps. We validate Uni-Flow across canonical benchmarks, including two-dimensional Kolmogorov flow, three-dimensional turbulent channel inflow generation with a quantum-informed autoregressive prior, and patient-specific simulations of aortic coarctation derived from high-fidelity lattice Boltzmann hemodynamic solvers. In the cardiovascular setting, Uni-Flow enables task-level faster than real-time inference of pulsatile hemodynamics, reconstructing high-resolution pressure fields over physiologically relevant time horizons in seconds rather than hours. By transforming high-fidelity hemodynamic simulation from an offline, HPC-bound process into a deployable surrogate, Uni-Flow establishes a pathway to faster-than-real-time modelling of complex multiscale flows, with broad implications for scientific machine learning in flow physics.

RecGPT-V2 Technical Report

Large language models (LLMs) have demonstrated remarkable potential in transforming recommender systems from implicit behavioral pattern matching to explicit intent reasoning. While RecGPT-V1 successfully pioneered this paradigm by integrating LLM-based reasoning into user interest mining and item tag prediction, it suffers from four fundamental limitations: (1) computational inefficiency and cognitive redundancy across multiple reasoning routes; (2) insufficient explanation diversity in fixed-template generation; (3) limited generalization under supervised learning paradigms; and (4) simplistic outcome-focused evaluation that fails to match human standards. To address these challenges, we present RecGPT-V2 with four key innovations. First, a Hierarchical Multi-Agent System restructures intent reasoning through coordinated collaboration, eliminating cognitive duplication while enabling diverse intent coverage. Combined with Hybrid Representation Inference that compresses user-behavior contexts, our framework reduces GPU consumption by 60% and improves exclusive recall from 9.39% to 10.99%. Second, a Meta-Prompting framework dynamically generates contextually adaptive prompts, improving explanation diversity by +7.3%. Third, constrained reinforcement learning mitigates multi-reward conflicts, achieving +24.1% improvement in tag prediction and +13.0% in explanation acceptance. Fourth, an Agent-as-a-Judge framework decomposes assessment into multi-step reasoning, improving human preference alignment. Online A/B tests on Taobao demonstrate significant improvements: +2.98% CTR, +3.71% IPV, +2.19% TV, and +11.46% NER. RecGPT-V2 establishes both the technical feasibility and commercial viability of deploying LLM-powered intent reasoning at scale, bridging the gap between cognitive exploration and industrial utility.

Machine learning for modelling unstructured grid data in computational physics: a review

Unstructured grid data are essential for modelling complex geometries and dynamics in computational physics. Yet, their inherent irregularity presents significant challenges for conventional machine learning (ML) techniques. This paper provides a comprehensive review of advanced ML methodologies designed to handle unstructured grid data in high-dimensional dynamical systems. Key approaches discussed include graph neural networks, transformer models with spatial attention mechanisms, interpolation-integrated ML methods, and meshless techniques such as physics-informed neural networks. These methodologies have proven effective across diverse fields, including fluid dynamics and environmental simulations. This review is intended as a guidebook for computational scientists seeking to apply ML approaches to unstructured grid data in their domains, as well as for ML researchers looking to address challenges in computational physics. It places special focus on how ML methods can overcome the inherent limitations of traditional numerical techniques and, conversely, how insights from computational physics can inform ML development. To support benchmarking, this review also provides a summary of open-access datasets of unstructured grid data in computational physics. Finally, emerging directions such as generative models with unstructured data, reinforcement learning for mesh generation, and hybrid physics-data-driven paradigms are discussed to inspire future advancements in this evolving field.