Microstructure often dictates materials performance, yet it is rarely treated as an explicit design variable because microstructure is hard to quantify, predict, and optimize . Here, w e introduce an image centric, closed - loop framework that makes microstructural morphology into a controllable objective and demonstrate its use case with Li - and Mn - rich layered oxide cathode precursors. This work present s an integrated, AI driven framework for the predictive design and optimization of lithium - ion battery cathode precursor synthesis. This framework integrates a diffusion - based image generation model, a quantitative image analysis pipeline, and a particle swarm optimization (PSO) algorithm. By extracting key morphological descriptors such as texture, s phericity, and median particle size (D) from SEM images, the platform accurately predicts SEM like morphologies resulting from specific coprecipitation conditions, including reaction time -, solution concentration -, and pH - dependent structural changes. Optimization then pinpoints synthesis parameters that yield user defined target morphologies, as experimentally validated by the close agreement between predicted and synthesized structures. This framework offers a practical strategy for data driven material s design, enabling both forward prediction and inverse design of synthesis conditions and paving the way toward autonomous, image guided microstructure engineering.

Urban Digital Twins (UDTs) have become essential for managing cities and integrating complex, heterogeneous data from diverse sources. Creating UDTs involves challenges at multiple process stages, including acquiring accurate 3D source data, reconstructing high-fidelity 3D models, maintaining models' updates, and ensuring seamless interoperability to downstream tasks. Current datasets are usually limited to one part of the processing chain, hampering comprehensive UDTs validation. To address these challenges, we introduce the first comprehensive multimodal Urban Digital Twin benchmark dataset: TUM2TWIN. This dataset includes georeferenced, semantically aligned 3D models and networks along with various terrestrial, mobile, aerial, and satellite observations boasting 32 data subsets over roughly 100,000 $m^2$ and currently 767 GB of data. By ensuring georeferenced indoor-outdoor acquisition, high accuracy, and multimodal data integration, the benchmark supports robust analysis of sensors and the development of advanced reconstruction methods. Additionally, we explore downstream tasks demonstrating the potential of TUM2TWIN, including novel view synthesis of NeRF and Gaussian Splatting, solar potential analysis, point cloud semantic segmentation, and LoD3 building reconstruction. We are convinced this contribution lays a foundation for overcoming current limitations in UDT creation, fostering new research directions and practical solutions for smarter, data-driven urban environments. The project is available under: https://tum2t.win

To design rewards that align with human goals, Reinforcement Learning from Human Feedback (RLHF) has emerged as a prominent technique for learning reward functions from human preferences and optimizing policies via reinforcement learning algorithms. However, existing RLHF methods often misinterpret trajectories as being generated by an optimal policy, causing inaccurate likelihood estimation and suboptimal learning. Inspired by Direct Preference Optimization framework which directly learns optimal policy without explicit reward, we propose policy-labeled preference learning (PPL), to resolve likelihood mismatch issues by modeling human preferences with regret, which reflects behavior policy information. We also provide a contrastive KL regularization, derived from regret-based principles, to enhance RLHF in sequential decision making. Experiments in high-dimensional continuous control tasks demonstrate PPL's significant improvements in offline RLHF performance and its effectiveness in online settings.

Microgrids have emerged as a pivotal solution in the quest for a sustainable and energy-efficient future. While microgrids offer numerous advantages, they are also prone to issues related to reliably forecasting renewable energy demand and production, protecting against cyberattacks, controlling operational costs, optimizing power flow, and regulating the performance of energy management systems (EMS). Tackling these energy management challenges is essential to facilitate microgrid applications and seamlessly incorporate renewable energy resources. Artificial intelligence (AI) has recently demonstrated immense potential for optimizing energy management in microgrids, providing efficient and reliable solutions. This paper highlights the combined benefits of enabling AI-based methodologies in the energy management systems of microgrids by examining the applicability and efficiency of AI-based EMS in achieving specific technical and economic objectives. The paper also points out several future research directions that promise to spearhead AI-driven EMS, namely the development of self-healing microgrids, integration with blockchain technology, use of Internet of things (IoT), and addressing interpretability, data privacy, scalability, and the prospects to generative AI in the context of future AI-based EMS.

Urban land use classification and mapping are critical for urban planning, resource management, and environmental monitoring. Existing remote sensing techniques often lack precision in complex urban environments due to the absence of ground-level details. Unlike aerial perspectives, street view images provide a ground-level view that captures more human and social activities relevant to land use in complex urban scenes. Existing street view-based methods primarily rely on supervised classification, which is challenged by the scarcity of high-quality labeled data and the difficulty of generalizing across diverse urban landscapes. This study introduces an unsupervised contrastive clustering model for street view images with a built-in geographical prior, to enhance clustering performance. When combined with a simple visual assignment of the clusters, our approach offers a flexible and customizable solution to land use mapping, tailored to the specific needs of urban planners. We experimentally show that our method can generate land use maps from geotagged street view image datasets of two cities. As our methodology relies on the universal spatial coherence of geospatial data ("Tobler's law"), it can be adapted to various settings where street view images are available, to enable scalable, unsupervised land use mapping and updating. The code will be available at https://github.com/lin102/CCGP.

Synthesizability in small molecule generative design remains a bottleneck. Existing works that do consider synthesizability can output predicted synthesis routes for generated molecules. However, there has been minimal attention in addressing the ease of synthesis and enabling flexibility to incorporate desired reaction constraints. In this work, we propose a small molecule generative design framework that enables steerable and granular synthesizability control. Generated molecules satisfy arbitrary multi-parameter optimization objectives with predicted synthesis routes containing pre-defined allowed reactions, while optionally avoiding others. One can also enforce that all reactions belong to a pre-defined set. We show the capability to mix-and-match these reaction constraints across the most common medicinal chemistry transformations. Next, we show how our framework can be used to valorize industrial byproducts towards de novo optimized molecules. Going further, we demonstrate how granular control over synthesizability constraints can loosely mimic virtual screening of ultra-large make-on-demand libraries. Using only a single GPU, we generate and dock 15k molecules to identify promising candidates in Freedom 4.0 constituting 142B make-on-demand molecules (assessing only 0.00001% of the library). Generated molecules satisfying the reaction constraints have > 90% exact match rate. Lastly, we benchmark our framework against recent synthesizability-constrained generative models and demonstrate the highest sample efficiency even when imposing the additional constraint that all molecules must be synthesizable from a single reaction type. The main theme is demonstrating that a pre-trained generalist molecular generative model can be incentivized to generate property-optimized small molecules under challenging synthesizability constraints through reinforcement learning.

Attention-based architectures have achieved superior performance in multivariate time series forecasting but are computationally expensive. Techniques such as patching and adaptive masking have been developed to reduce their sizes and latencies. In this work, we propose a structured pruning method, SPAT ($\textbf{S}$ensitivity $\textbf{P}$runer for $\textbf{At}$tention), which selectively removes redundant attention mechanisms and yields highly effective models. Different from previous approaches, SPAT aims to remove the entire attention module, which reduces the risk of overfitting and enables speed-up without demanding specialized hardware. We propose a dynamic sensitivity metric, $\textbf{S}$ensitivity $\textbf{E}$nhanced $\textbf{N}$ormalized $\textbf{D}$ispersion (SEND) that measures the importance of each attention module during the pre-training phase. Experiments on multivariate datasets demonstrate that SPAT-pruned models achieve reductions of 2.842% in MSE, 1.996% in MAE, and 35.274% in FLOPs. Furthermore, SPAT-pruned models outperform existing lightweight, Mamba-based and LLM-based SOTA methods in both standard and zero-shot inference, highlighting the importance of retaining only the most effective attention mechanisms. We have made our code publicly available https://anonymous.4open.science/r/SPAT-6042.

Estimating physical parameters from data is a crucial application of machine learning (ML) in the physical sciences. However, systematic uncertainties, such as detector miscalibration, induce data distribution distortions that can erode statistical precision. In both high-energy physics (HEP) and broader ML contexts, achieving uncertainty-aware parameter estimation under these domain shifts remains an open problem. In this work, we address this challenge of uncertainty-aware parameter estimation for a broad set of tasks critical for HEP. We introduce a novel approach based on Contrastive Normalizing Flows (CNFs), which achieves top performance on the HiggsML Uncertainty Challenge dataset. Building on the insight that a binary classifier can approximate the model parameter likelihood ratio, we address the practical limitations of expressivity and the high cost of simulating high-dimensional parameter grids by embedding data and parameters in a learned CNF mapping. This mapping yields a tunable contrastive distribution that enables robust classification under shifted data distributions. Through a combination of theoretical analysis and empirical evaluations, we demonstrate that CNFs, when coupled with a classifier and established frequentist techniques, provide principled parameter estimation and uncertainty quantification through classification that is robust to data distribution distortions.

Federated Learning (FL) enables distributed machine learning training while preserving privacy, representing a paradigm shift for data-sensitive and decentralized environments. Despite its rapid advancements, FL remains a complex and multifaceted field, requiring a structured understanding of its methodologies, challenges, and applications. In this survey, we introduce a meta-framework perspective, conceptualising FL as a composition of modular components that systematically address core aspects such as communication, optimisation, security, and privacy. We provide a historical contextualisation of FL, tracing its evolution from distributed optimisation to modern distributed learning paradigms. Additionally, we propose a novel taxonomy distinguishing Aggregation from Alignment, introducing the concept of alignment as a fundamental operator alongside aggregation. To bridge theory with practice, we explore available FL frameworks in Python, facilitating real-world implementation. Finally, we systematise key challenges across FL sub-fields, providing insights into open research questions throughout the meta-framework modules. By structuring FL within a meta-framework of modular components and emphasising the dual role of Aggregation and Alignment, this survey provides a holistic and adaptable foundation for understanding and advancing FL research and deployment.

The likes of shepherd's pie and fish & chips soon be off Britain's dinner menu in favour of more eco-friendly options, according to a new report. Scientists have teamed up with HelloFresh to predict what Brits will be eating in just 10 years time as we fight to halt climate change. And the menu of the near future reveals five very bizarre options – with no meat in sight. There's a stir fry with noodles made out of kelp (a type of brown algae) as well as'meatballs' made with mushrooms on a bed of sorghum. There's also teff galette – a French-style tart made out of teff, a highly-nutritious ancient grain – served with dandelion salad.