Theodore van Kessel

James L. McDonagh, Benjamin H. Wunsch, Stamatia Zavitsanou et al.

The increasing importance of carbon capture technologies for deployment in remediating CO2 emissions, and thus the necessity to improve capture materials to allow scalability and efficiency, faces the challenge of materials development, which can require substantial costs and time. Machine learning offers a promising method for reducing the time and resource burdens of materials development through efficient correlation of structure-property relationships to allow down-selection and focusing on promising candidates. Towards demonstrating this, we have developed an end-to-end "discovery cycle" to select new aqueous amines compatible with the commercially viable acid gas scrubbing carbon capture. We combine a simple, rapid laboratory assay for CO2 absorption with a machine learning based molecular fingerprinting model approach. The prediction process shows 60% accuracy against experiment for both material parameters and 80% for a single parameter on an external test set. The discovery cycle determined several promising amines that were verified experimentally, and which had not been applied to carbon capture previously. In the process we have compiled a large, single-source data set for carbon capture amines and produced an open source machine learning tool for the identification of amine molecule candidates (https://github.com/IBM/Carbon-capture-fingerprint-generation).

Johannes Schmude, Sujit Roy, Liping Wang et al.

We show that AI foundation models that are pretrained on numerical solutions to a diverse corpus of partial differential equations can be adapted and fine-tuned to obtain skillful predictive weather emulators for the Martian atmosphere. We base our work on the Poseidon PDE foundation model for two-dimensional systems. We develop a method to extend Poseidon from two to three dimensions while keeping the pretraining information. Moreover, we investigate the performance of the model in the presence of sparse initial conditions. Our results make use of four Martian years (approx.~34 GB) of training data and a median compute budget of 13 GPU hours. We find that the combination of pretraining and model extension yields a performance increase of 34.4\% on a held-out year. This shows that PDEs-FMs can not only approximate solutions to (other) PDEs but also anchor models for real-world problems with complex interactions that lack a sufficient amount of training data or a suitable compute budget.

Sujit Roy, Johannes Schmude, Rohit Lal et al.

Heliophysics is central to understanding and forecasting space weather events and solar activity. Despite decades of high-resolution observations from the Solar Dynamics Observatory (SDO), most models remain task-specific and constrained by scarce labeled data, limiting their capacity to generalize across solar phenomena. We introduce Surya, a 366M parameter foundation model for heliophysics designed to learn general-purpose solar representations from multi-instrument SDO observations, including eight Atmospheric Imaging Assembly (AIA) channels and five Helioseismic and Magnetic Imager (HMI) products. Surya employs a spatiotemporal transformer architecture with spectral gating and long--short range attention, pretrained on high-resolution solar image forecasting tasks and further optimized through autoregressive rollout tuning. Zero-shot evaluations demonstrate its ability to forecast solar dynamics and flare events, while downstream fine-tuning with parameter-efficient Low-Rank Adaptation (LoRA) shows strong performance on solar wind forecasting, active region segmentation, solar flare forecasting, and EUV spectra. Surya is the first foundation model in heliophysics that uses time advancement as a pretext task on full-resolution SDO data. Its novel architecture and performance suggest that the model is able to learn the underlying physics behind solar evolution.