Detlef Hohl

Bowen Deng, Bohan Li, Matthew Cox et al.

Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and complexity of atomistic research remains a challenge. Here, we introduce AtomisticSkills, an open-source harness framework that empowers general-purpose AI coding agents to conduct atomistic research across materials science, chemistry, and drug discovery. By hierarchically decomposing scientific workflows into agent skills and tools, AtomisticSkills provides agents with modular, extensible, and plug-and-play research capabilities. The framework integrates more than 100 human-curated multidisciplinary skills, including database access, thermodynamics and kinetics modeling, and diverse simulation engines employing machine learning interatomic potentials (MLIPs) and density functional theory (DFT). We validate its functional coverage against scientific literature and demonstrate robust orchestration capabilities across diverse scientific campaigns: generative design of Li-ion solid-state electrolytes, high-throughput screening of metal-organic frameworks for CO2 capture, autonomous MLIP benchmarking and fine-tuning, multi-stage structure-based virtual screening for drug design, multimodal X-ray diffraction pattern analysis, and screening of Fe-oxide catalysts for oxygen evolution reaction. AtomisticSkills provides a critical agent infrastructure towards building fully autonomous AI scientists.

Jonathan Giezendanner, Qidong Yang, Eric Schmitt et al.

Near-surface atmospheric conditions can differ sharply over tens to hundreds of meters due to land cover and topography, yet this variability is absent from current weather analyses and forecasts. It is unclear whether such meter-scale variability reflects irreducibly chaotic dynamics or contains a component predictable from surface characteristics and large-scale atmospheric forcing. Here we show that a substantial, physically coherent component of meter-scale near-surface weather is statistically recoverable from existing observations. By conditioning coarse atmospheric state on sparse surface station measurements and high-resolution Earth observation data, we infer spatially continuous fields of near-surface wind, temperature, and humidity at 10 m resolution across the contiguous United States. Relative to ERA5, the inferred fields reduce wind error by 29% and temperature and dewpoint error by 6%, while explaining substantially more spatial variance at fixed time steps. They also exhibit physically interpretable structure, including urban heat islands, evapotranspiration-driven humidity contrasts, and wind speed differences across land cover types. Our findings expand the frontier of weather modeling by demonstrating a computationally feasible approach to continental-scale meter-resolution inference. More broadly, they illustrate how conditioning coarse dynamical models on static fine-scale features can reveal previously unresolved components of the Earth system.

Qidong Yang, Jonathan Giezendanner, Daniel Salles Civitarese et al.

Urgent applications like wildfire management and renewable energy generation require precise, localized weather forecasts near the Earth's surface. However, forecasts produced by machine learning models or numerical weather prediction systems are typically generated on large-scale regular grids, where direct downscaling fails to capture fine-grained, near-surface weather patterns. In this work, we propose a multi-modal transformer model trained end-to-end to downscale gridded forecasts to off-grid locations of interest. Our model directly combines local historical weather observations (e.g., wind, temperature, dewpoint) with gridded forecasts to produce locally accurate predictions at various lead times. Multiple data modalities are collected and concatenated at station-level locations, treated as a token at each station. Using self-attention, the token corresponding to the target location aggregates information from its neighboring tokens. Experiments using weather stations across the Northeastern United States show that our model outperforms a range of data-driven and non-data-driven off-grid forecasting methods. They also reveal that direct input of station data provides a phase shift in local weather forecasting accuracy, reducing the prediction error by up to 80% compared to pure gridded data based models. This approach demonstrates how to bridge the gap between large-scale weather models and locally accurate forecasts to support high-stakes, location-sensitive decision-making.

Anirban Chandra, Marius Koch, Suraj Pawar et al.

This study aims to develop surrogate models for accelerating decision making processes associated with carbon capture and storage (CCS) technologies. Selection of sub-surface $CO_2$ storage sites often necessitates expensive and involved simulations of $CO_2$ flow fields. Here, we develop a Fourier Neural Operator (FNO) based model for real-time, high-resolution simulation of $CO_2$ plume migration. The model is trained on a comprehensive dataset generated from realistic subsurface parameters and offers $O(10^5)$ computational acceleration with minimal sacrifice in prediction accuracy. We also explore super-resolution experiments to improve the computational cost of training the FNO based models. Additionally, we present various strategies for improving the reliability of predictions from the model, which is crucial while assessing actual geological sites. This novel framework, based on NVIDIA's Modulus library, will allow rapid screening of sites for CCS. The discussed workflows and strategies can be applied to other energy solutions like geothermal reservoir modeling and hydrogen storage. Our work scales scientific machine learning models to realistic 3D systems that are more consistent with real-life subsurface aquifers/reservoirs, paving the way for next-generation digital twins for subsurface CCS applications.

Pandu Devarakota, Nicolas Tsesmetzis, Faruk O. Alpak et al.

Thanks to the availability of massive amounts of data, computing resources, and advanced algorithms, AI has entered nearly every sector. This has sparked significant investment and interest, particularly in building data centers with the necessary hardware and software to develop and operate AI models and AI-based workflows. In this technical review article, we present energy consumption scenarios of data centers and impact on GHG emissions, considering both near-term projections (up to 2030) and long-term outlook (2035 and beyond). We address the quintessential question of whether AI will have a net positive, neutral, or negative impact on CO2 emissions by 2035. Additionally, we discuss AI's potential to automate, create efficient and disruptive workflows across various fields related to energy production, supply and consumption. In the near-term scenario, the growing demand for AI will likely strain computing resources, lead to increase in electricity consumption and therefore associated CO2 emissions. This is due to the power-hungry nature of big data centers and the requirements for training and running of large and complex AI models, as well as the penetration of AI assistant search and applications for public use. However, the long-term outlook could be more promising. AI has the potential to be a game-changer in CO2 reduction. Its ability to further automate and optimize processes across industries, from energy production to logistics, could significantly decrease our carbon footprint. This positive impact is anticipated to outweigh the initial emissions bump, creating value for businesses and society in areas where traditional solutions have fallen short. In essence, AI might cause some initial growing pains for the environment, but it has the potential to support climate mitigation efforts.

Christopher Thiele, Mauricio Araya-Polo, Detlef Hohl

Training in supervised deep learning is computationally demanding, and the convergence behavior is usually not fully understood. We introduce and study a second-order stochastic quasi-Gauss-Newton (SQGN) optimization method that combines ideas from stochastic quasi-Newton methods, Gauss-Newton methods, and variance reduction to address this problem. SQGN provides excellent accuracy without the need for experimenting with many hyper-parameter configurations, which is often computationally prohibitive given the number of combinations and the cost of each training process. We discuss the implementation of SQGN with TensorFlow, and we compare its convergence and computational performance to selected first-order methods using the MNIST benchmark and a large-scale seismic tomography application from Earth science.