Daily Papers

In this paper, we present Pangu-Weather, a deep learning based system for fast and accurate global weather forecast. For this purpose, we establish a data-driven environment by downloading 43 years of hourly global weather data from the 5th generation of ECMWF reanalysis (ERA5) data and train a few deep neural networks with about 256 million parameters in total. The spatial resolution of forecast is 0.25^circtimes0.25^circ, comparable to the ECMWF Integrated Forecast Systems (IFS). More importantly, for the first time, an AI-based method outperforms state-of-the-art numerical weather prediction (NWP) methods in terms of accuracy (latitude-weighted RMSE and ACC) of all factors (e.g., geopotential, specific humidity, wind speed, temperature, etc.) and in all time ranges (from one hour to one week). There are two key strategies to improve the prediction accuracy: (i) designing a 3D Earth Specific Transformer (3DEST) architecture that formulates the height (pressure level) information into cubic data, and (ii) applying a hierarchical temporal aggregation algorithm to alleviate cumulative forecast errors. In deterministic forecast, Pangu-Weather shows great advantages for short to medium-range forecast (i.e., forecast time ranges from one hour to one week). Pangu-Weather supports a wide range of downstream forecast scenarios, including extreme weather forecast (e.g., tropical cyclone tracking) and large-member ensemble forecast in real-time. Pangu-Weather not only ends the debate on whether AI-based methods can surpass conventional NWP methods, but also reveals novel directions for improving deep learning weather forecast systems.

Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT) methods are used to computationally model and screen 1845 halide perovskites in search of new materials without these limitations that are promising for solar cell applications. This study focuses on finding materials that are comprised of nontoxic elements, stable in a humid operating environment, and have an optimal bandgap for one of single junction, tandem Si-perovskite, or quantum dot-based solar cells. Single junction materials are also screened on predicted single junction photovoltaic (PV) efficiencies exceeding 22.7%, which is the current highest reported PV efficiency for halide perovskites. Generally, these methods qualitatively reproduce the properties of known promising nontoxic halide perovskites that have either been experimentally evaluated or predicted from theory. From a set of 1845 materials, 15 materials pass all screening criteria for single junction cell applications, 13 of which have not been previously investigated, such as (CH3NH3)0.75Cs0.25SnI3, ((NH2)2CH)Ag0.5Sb0.5Br3, CsMn0.875Fe0.125I3, ((CH3)2NH2)Ag0.5Bi0.5I3, and ((NH2)2CH)0.5Rb0.5SnI3. These materials, together with others predicted in this study, may be promising candidate materials for stable, highly efficient, and non-toxic perovskite-based solar cells.

Identifying useful sorbent materials for direct air capture (DAC) from humid air remains a challenge. We present the Open DAC 2025 (ODAC25) dataset, a significant expansion and improvement upon ODAC23 (Sriram et al., ACS Central Science, 10 (2024) 923), comprising nearly 70 million DFT single-point calculations for CO_2, H_2O, N_2, and O_2 adsorption in 15,000 MOFs. ODAC25 introduces chemical and configurational diversity through functionalized MOFs, high-energy GCMC-derived placements, and synthetically generated frameworks. ODAC25 also significantly improves upon the accuracy of DFT calculations and the treatment of flexible MOFs in ODAC23. Along with the dataset, we release new state-of-the-art machine-learned interatomic potentials trained on ODAC25 and evaluate them on adsorption energy and Henry's law coefficient predictions.