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Self-Optimizing Machine Learning Potential Assisted Automated Workflow for Highly Efficient Complex Systems Material Design

arXiv.org Artificial Intelligence

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges persist in ensuring robust generalization to unknown structures and minimizing the requirement for substantial expert knowledge and time-consuming manual interventions. Here, we propose an automated crystal structure prediction framework built upon the attention-coupled neural networks potential to address these limitations. The generalizability of the potential is achieved by sampling regions across the local minima of the potential energy surface, where the self-evolving pipeline autonomously refines the potential iteratively while minimizing human intervention. The workflow is validated on Mg-Ca-H ternary and Be-P-N-O quaternary systems by exploring nearly 10 million configurations, demonstrating substantial speedup compared to first-principles calculations. These results underscore the effectiveness of our approach in accelerating the exploration and discovery of complex multi-component functional materials.


Matrix-free Neural Preconditioner for the Dirac Operator in Lattice Gauge Theory

arXiv.org Artificial Intelligence

Linear systems arise in generating samples and in calculating observables in lattice quantum chromodynamics~(QCD). Solving the Hermitian positive definite systems, which are sparse but ill-conditioned, involves using iterative methods, such as Conjugate Gradient (CG), which are time-consuming and computationally expensive. Preconditioners can effectively accelerate this process, with the state-of-the-art being multigrid preconditioners. However, constructing useful preconditioners can be challenging, adding additional computational overhead, especially in large linear systems. We propose a framework, leveraging operator learning techniques, to construct linear maps as effective preconditioners. The method in this work does not rely on explicit matrices from either the original linear systems or the produced preconditioners, allowing efficient model training and application in the CG solver. In the context of the Schwinger model U(1) gauge theory in 1+1 spacetime dimensions with two degenerate-mass fermions), this preconditioning scheme effectively decreases the condition number of the linear systems and approximately halves the number of iterations required for convergence in relevant parameter ranges. We further demonstrate the framework learns a general mapping dependent on the lattice structure which leads to zero-shot learning ability for the Dirac operators constructed from gauge field configurations of different sizes.


Physics-informed sensor coverage through structure preserving machine learning

arXiv.org Artificial Intelligence

We present a machine learning framework for adaptive source localization in which agents use a structure-preserving digital twin of a coupled hydrodynamic-transport system for real-time trajectory planning and data assimilation. The twin is constructed with conditional neural Whitney forms (CNWF), coupling the numerical guarantees of finite element exterior calculus (FEEC) with transformer-based operator learning. The resulting model preserves discrete conservation, and adapts in real time to streaming sensor data. It employs a conditional attention mechanism to identify: a reduced Whitney-form basis; reduced integral balance equations; and a source field, each compatible with given sensor measurements. The induced reduced-order environmental model retains the stability and consistency of standard finite-element simulation, yielding a physically realizable, regular mapping from sensor data to the source field. We propose a staggered scheme that alternates between evaluating the digital twin and applying Lloyd's algorithm to guide sensor placement, with analysis providing conditions for monotone improvement of a coverage functional. Using the predicted source field as an importance function within an optimal-recovery scheme, we demonstrate recovery of point sources under continuity assumptions, highlighting the role of regularity as a sufficient condition for localization. Experimental comparisons with physics-agnostic transformer architectures show improved accuracy in complex geometries when physical constraints are enforced, indicating that structure preservation provides an effective inductive bias for source identification.


Proof of AutoML: SDN based Secure Energy Trading with Blockchain in Disaster Case

arXiv.org Artificial Intelligence

In disaster scenarios where conventional energy infrastructure is compromised, secure and traceable energy trading between solar-powered households and mobile charging units becomes a necessity. To ensure the integrity of such transactions over a blockchain network, robust and unpredictable nonce generation is vital. This study proposes an SDN-enabled architecture where machine learning regressors are leveraged not for their accuracy, but for their potential to generate randomized values suitable as nonce candidates. Therefore, it is newly called Proof of AutoML. Here, SDN allows flexible control over data flows and energy routing policies even in fragmented or degraded networks, ensuring adaptive response during emergencies. Using a 9000-sample dataset, we evaluate five AutoML-selected regression models - Gradient Boosting, LightGBM, Random Forest, Extra Trees, and K-Nearest Neighbors - not by their prediction accuracy, but by their ability to produce diverse and non-deterministic outputs across shuffled data inputs. Randomness analysis reveals that Random Forest and Extra Trees regressors exhibit complete dependency on randomness, whereas Gradient Boosting, K-Nearest Neighbors and LightGBM show strong but slightly lower randomness scores (97.6%, 98.8% and 99.9%, respectively). These findings highlight that certain machine learning models, particularly tree-based ensembles, may serve as effective and lightweight nonce generators within blockchain-secured, SDN-based energy trading infrastructures resilient to disaster conditions.


Virtual Agent Economies

arXiv.org Artificial Intelligence

The rapid adoption of autonomous AI agents is giving rise to a new economic layer where agents transact and coordinate at scales and speeds beyond direct human oversight. We propose the "sandbox economy" as a framework for analyzing this emergent system, characterizing it along two key dimensions: its origins (emergent vs. intentional) and its degree of separateness from the established human economy (permeable vs. impermeable). Our current trajectory points toward a spontaneous emergence of a vast and highly permeable AI agent economy, presenting us with opportunities for an unprecedented degree of coordination as well as significant challenges, including systemic economic risk and exacerbated inequality. Here we discuss a number of possible design choices that may lead to safely steerable AI agent markets. In particular, we consider auction mechanisms for fair resource allocation and preference resolution, the design of AI "mission economies" to coordinate around achieving collective goals, and socio-technical infrastructure needed to ensure trust, safety, and accountability. By doing this, we argue for the proactive design of steerable agent markets to ensure the coming technological shift aligns with humanity's long-term collective flourishing.


The (R)evolution of Scientific Workflows in the Agentic AI Era: Towards Autonomous Science

arXiv.org Artificial Intelligence

Modern scientific discovery increasingly requires coordinating distributed facilities and heterogeneous resources, forcing researchers to act as manual workflow coordinators rather than scientists. Advances in AI leading to AI agents show exciting new opportunities that can accelerate scientific discovery by providing intelligence as a component in the ecosystem. However, it is unclear how this new capability would materialize and integrate in the real world. To address this, we propose a conceptual framework where workflows evolve along two dimensions which are intelligence (from static to intelligent) and composition (from single to swarm) to chart an evolutionary path from current workflow management systems to fully autonomous, distributed scientific laboratories. With these trajectories in mind, we present an architectural blueprint that can help the community take the next steps towards harnessing the opportunities in autonomous science with the potential for 100x discovery acceleration and transformational scientific workflows.


A Modular and Multimodal Generative AI Framework for Urban Building Energy Data: Generating Synthetic Homes

arXiv.org Artificial Intelligence

Computational models have emerged as powerful tools for energy modeling research, touting scalability and quantitative results. However, these models require a plethora of data, some of which is inaccessible, expensive, or raises privacy concerns. We introduce a modular multimodal framework to produce this data from publicly accessible residential information and images using generative artificial intelligence (AI). Additionally, we provide a pipeline demonstrating this framework, and we evaluate its generative AI components. Our experiments show that our framework's use of AI avoids common issues with generative models. Our framework produces realistic, labeled data. By reducing dependence on costly or restricted data sources, we pave a path towards more accessible and reproducible research.


Adaptive Rainfall Forecasting from Multiple Geographical Models Using Matrix Profile and Ensemble Learning

arXiv.org Artificial Intelligence

Rainfall forecasting in Vietnam is highly challenging due to its diverse climatic conditions and strong geographical variability across river basins, yet accurate and reliable forecasts are vital for flood management, hydropower operation, and disaster preparedness. In this work, we propose a Matrix Profile-based Weighted Ensemble (MPWE), a regime-switching framework that dynamically captures covariant dependencies among multiple geographical model forecasts while incorporating redundancy-aware weighting to balance contributions across models. We evaluate MPWE using rainfall forecasts from eight major basins in Vietnam, spanning five forecast horizons (1 hour and accumulated rainfall over 12, 24, 48, 72, and 84 hours). Experimental results show that MPWE consistently achieves lower mean and standard deviation of prediction errors compared to geographical models and ensemble baselines, demonstrating both improved accuracy and stability across basins and horizons.


Imposing AI: Deceptive design patterns against sustainability

arXiv.org Artificial Intelligence

Generative AI is being massively deployed in digital services, at a scale that will result in significant environmental harm. We document how tech companies are transforming established user interfaces to impose AI use and show how and to what extent these strategies fit within established deceptive pattern categories. We identify two main design strategies that are implemented to impose AI use in both personal and professional contexts: imposing AI features in interfaces at the expense of existing non-AI features and promoting narratives about AI that make it harder to resist using it. We discuss opportunities for regulating the imposed adoption of AI features, which would inevitably lead to negative environmental effects.


Ukraine targets key Russian oil refinery as Moscow tests hypersonic missile

Al Jazeera

How is Russia replenishing its military? What is a'coalition of the willing'? How China forgot promises and'debts' to Ukraine How are Europe, the US pulling apart on Ukraine? Russia and Ukraine have been engaging in major aerial battles, targeting energy and transportation infrastructure, as Moscow presses its fierce ground assault in the Ukrainian east in the war's fourth year and tests a type of hypersonic weapon. Russia's Ministry of Defence announced on Sunday that its air defences shot down 361 drones, four guided aerial bombs, and rockets from a US-made high mobility artillery rocket system (HIMARS) overnight.