Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the immense scale of the chemical space makes it challenging to explore all possible materials experimentally. In this paper, we introduce FlowLLM, a novel generative model that combines large language models (LLMs) and Riemannian flow matching (RFM) to design novel crystalline materials. FlowLLM first fine-tunes an LLM to learn an effective base distribution of meta-stable crystals in a text representation. After converting to a graph representation, the RFM model takes samples from the LLM and iteratively refines the coordinates and lattice parameters.

Modeling and reconstructing multidimensional physical dynamics from sparse and off-grid observations presents a fundamental challenge in scientific research. Recently, diffusion-based generative modeling shows promising potential for physical simulation. However, current approaches typically operate on on-grid data with preset spatiotemporal resolution, but struggle with the sparsely observed and continuous nature of real-world physical dynamics. To fill the gaps, we present SDIFT, Sequential DIffusion in Functional Tucker space, a novel framework that generates full-field evolution of physical dynamics from irregular sparse observations. SDIFT leverages the functional Tucker model as the latent space representer with proven universal approximation property, and represents observations as latent functions and Tucker core sequences. We then construct a sequential diffusion model with temporally augmented UNet in the functional Tucker space, denoising noise drawn from a Gaussian process to generate the sequence of core tensors. At the posterior sampling stage, we propose a Message-Passing Posterior Sampling mechanism, enabling conditional generation of the entire sequence guided by observations at limited time steps. We validate SDIFT on three physical systems spanning astronomical (supernova explosions, light-year scale), environmental (ocean sound speed fields, kilometer scale), and molecular (organic liquid, millimeter scale) domains, demonstrating significant improvements in both reconstruction accuracy and computational efficiency compared to state-of-the-art approaches.

Their hydroxide ion conductivity varies depending on factors such as the type and distribution of quaternary ammonium groups, as well as the structure and connectivity of hydrophilic and hydrophobic domains. In particular, the size and connectivity of hydrophilic domains significantly influence the mobility of hydroxide ions; however, this relationship has remained largely qualitative. In this study, we calculated the number of key constituent elements in the hydrophilic and hydrophobic units based on the copolymer composition, and investigated their relationship with hydroxide ion conductivity by using Bayesian sparse modeling. As a result, we successfully identified composition-derived features that are critical for accurately predicting hydroxide ion conductivity. KEYWORDS anion-conductive polymer membranes; Materials informatics; Data-driven science; Sparse modeling; Bayesian inference 1. Introduction Anion-conductive polymer membranes are promising candidates for use as solid electrolytes in alkaline energy devices, such as fuel cells and water electrolysis cells. In particular, anion exchange membrane water electrolysis systems, which can produce green hydrogen efficiently by utilizing renewable energy sources, are being actively investigated worldwide as a core technology for realizing a carbon-neutral hydrogen society. For such applications, desirable properties of anion-conductive polymers include anion conductivity comparable to that of alkaline aqueous electrolytes, the ability to form thin membranes (thickness < 50µm) with sufficient mechanical strength, gasCONTACT Ryo Murakami.

Perovskite solar cells (PSCs) without a hole transport layer (HTL) offer a cost-effective and stable alternative to conventional architectures, utilizing only an absorber layer and an electron transport layer (ETL). This study presents a machine learning (ML)-driven framework to optimize the efficiency and stability of HTL-free PSCs by integrating experimental validation with numerical simulations. Excellent agreement is achieved between a fabricated device and its simulated counterpart at a molar fraction \( x = 68.7\% \) in \(\mathrm{MAPb}_{1-x}\mathrm{Sb}_{2x/3}\mathrm{I}_3\), where MA is methylammonium. A dataset of 1650 samples is generated by varying molar fraction, absorber defect density, thickness, and ETL doping, with corresponding efficiency and 50-hour degradation as targets. A fourth-degree polynomial regressor (PR-4) shows the best performance, achieving RMSEs of 0.0179 and 0.0117, and \( R^2 \) scores of 1 and 0.999 for efficiency and degradation, respectively. The derived model generalizes beyond the training range and is used in an L-BFGS-B optimization algorithm with a weighted objective function to maximize efficiency and minimize degradation. This improves device efficiency from 13.7\% to 16.84\% and reduces degradation from 6.61\% to 2.39\% over 1000 hours. Finally, the dataset is labeled into superior and inferior classes, and a multilayer perceptron (MLP) classifier achieves 100\% accuracy, successfully identifying optimal configurations.

Planning represents a fundamental capability of intelligent agents, requiring comprehensive environmental understanding, rigorous logical reasoning, and effective sequential decision-making. While Large Language Models (LLMs) have demonstrated remarkable performance on certain planning tasks, their broader application in this domain warrants systematic investigation. This paper presents a comprehensive review of LLM-based planning. Specifically, this survey is structured as follows: First, we establish the theoretical foundations by introducing essential definitions and categories about automated planning. Next, we provide a detailed taxonomy and analysis of contemporary LLM-based planning methodologies, categorizing them into three principal approaches: 1) External Module Augmented Methods that combine LLMs with additional components for planning, 2) Finetuning-based Methods that involve using trajectory data and feedback signals to adjust LLMs in order to improve their planning abilities, and 3) Searching-based Methods that break down complex tasks into simpler components, navigate the planning space, or enhance decoding strategies to find the best solutions. Subsequently, we systematically summarize existing evaluation frameworks, including benchmark datasets, evaluation metrics and performance comparisons between representative planning methods. Finally, we discuss the underlying mechanisms enabling LLM-based planning and outline promising research directions for this rapidly evolving field. We hope this survey will serve as a valuable resource to inspire innovation and drive progress in this field.

Spatio-temporal prediction is a pivotal task with broad applications in traffic management, climate monitoring, energy scheduling, etc. However, existing methodologies often struggle to balance model expressiveness and computational efficiency, especially when scaling to large real-world datasets. To tackle these challenges, we propose STH-SepNet (Spatio-Temporal Hypergraph Separation Networks), a novel framework that decouples temporal and spatial modeling to enhance both efficiency and precision. Therein, the temporal dimension is modeled using lightweight large language models, which effectively capture low-rank temporal dynamics. Concurrently, the spatial dimension is addressed through an adaptive hypergraph neural network, which dynamically constructs hyperedges to model intricate, higher-order interactions. A carefully designed gating mechanism is integrated to seamlessly fuse temporal and spatial representations. By leveraging the fundamental principles of low-rank temporal dynamics and spatial interactions, STH-SepNet offers a pragmatic and scalable solution for spatio-temporal prediction in real-world applications. Extensive experiments on large-scale real-world datasets across multiple benchmarks demonstrate the effectiveness of STH-SepNet in boosting predictive performance while maintaining computational efficiency. This work may provide a promising lightweight framework for spatio-temporal prediction, aiming to reduce computational demands and while enhancing predictive performance. Our code is avaliable at https://github.com/SEU-WENJIA/ST-SepNet-Lightweight-LLMs-Meet-Adaptive-Hypergraphs.

--Data centers are the backbone of computing capacity. Operating data centers in the tropical regions faces unique challenges due to consistently high ambient temperature and elevated relative humidity throughout the year . These conditions result in increased cooling costs to maintain the reliability of the computing systems. While existing machine learning-based approaches have demonstrated potential to elevate operations to a more proactive and intelligent level, their deployment remains dubious due to concerns about model extrapolation capabilities and associated system safety issues. T o address these concerns, this article proposes incorporating the physical characteristics of data centers into traditional data-driven machine learning solutions. We begin by introducing the data center system, including the relevant multiphysics processes and the data-physics availability. Next, we outline the associated modeling and optimization problems and propose an integrated, physics-informed machine learning system to address them. Using the proposed system, we present relevant applications across varying levels of operational intelligence. A case study on an industry-grade tropical data center is provided to demonstrate the effectiveness of our approach. Finally, we discuss key challenges and highlight potential future directions. He data center (DC) industry is experiencing rapid growth driven by the increasing demand for cloud computing, data storage, and artificial intelligence (AI) services. This expansion is also occurring in tropical regions, where digital infrastructure is being scaled up to meet regional computing needs [1]. As DCs grow in size and complexity, their power consumption increases accordingly, particularly in tropical climates where high ambient temperature and humidity place additional strain on the cooling systems. According to the International Energy Agency (IEA), global DC energy consumption could rise to 1050 TWh by 2026, up from 460 TWh in 2022 [2].

The explosion in artificial intelligence (AI) applications is pushing the development of AI-dedicated data centers (AIDCs), creating management challenges that traditional methods and standalone AI solutions struggle to address. While digital twins are beneficial for AI-based design validation and operational optimization, current AI methods for their creation face limitations. Specifically, physical AI (PhyAI) aims to capture the underlying physical laws, which demands extensive, case-specific customization, and generative AI (GenAI) can produce inaccurate or hallucinated results. We propose Fusion Intelligence, a novel framework synergizing GenAI's automation with PhyAI's domain grounding. In this dual-agent collaboration, GenAI interprets natural language prompts to generate tokenized AIDC digital twins. Subsequently, PhyAI optimizes these generated twins by enforcing physical constraints and assimilating real-time data. Case studies demonstrate the advantages of our framework in automating the creation and validation of AIDC digital twins. These twins deliver predictive analytics to support power usage effectiveness (PUE) optimization in the design stage. With operational data collected, the digital twin accuracy is further improved compared with pure physics-based models developed by human experts. Fusion Intelligence offers a promising pathway to accelerate digital transformation. It enables more reliable and efficient AI-driven digital transformation for a broad range of mission-critical infrastructures.

Generative Artificial Intelligence (AI) systems currently contribute negatively to the production of digital waste, via the associated energy consumption and the related CO2 emissions. At this moment, a discussion is urgently needed on the replication of harmful consumer behavior, such as overconsumption, in the digital space. We outline our previous work on the climate implications of commercially available generative AI systems and the sentiment of generative AI users when confronted with AI-related climate research. We expand on this work via a discussion of digital overconsumption and waste, other related societal impacts, and a possible solution pathway

Climate implications of rapidly developing digital technologies, such as blockchains and the associated crypto mining and NFT minting, have been well documented and their massive GPU energy use has been identified as a cause for concern. However, we postulate that due to their more mainstream consumer appeal, the GPU use of text-prompt based diffusion AI art systems also requires thoughtful considerations. Given the recent explosion in the number of highly sophisticated generative art systems and their rapid adoption by consumers and creative professionals, the impact of these systems on the climate needs to be carefully considered. In this work, we report on the growth of diffusion-based visual AI systems, their patterns of use, growth and the implications on the climate. Our estimates show that the mass adoption of these tools potentially contributes considerably to global energy consumption. We end this paper with our thoughts on solutions and future areas of inquiry as well as associated difficulties, including the lack of publicly available data.