An actively trained neural operator for near-explicit atmospheric chemistry

Zhi-Song Liu, Wenqing Peng, Ammar Kheder, Michael Boy

Earth-system models simplify atmospheric chemistry into condensed mechanisms, because near-explicit mechanisms such as the Master Chemical Mechanism (MCM) are too costly to solve in every grid cell. Neural emulators could lift this limit, but most advance the chemistry in small time steps and cover only a few species or a reduced mechanism. Here we introduce FNO-MoE, a Fourier neural operator with a mixture of experts that predicts the full near-explicit chemical state over 30 minutes in a single call. The same network also guides its own training, using the disagreement among its experts to select the most informative box-model simulations. At equal cost, this active sampling yields a more accurate emulator than random or evenly spread sampling. Fine-tuning on longer trajectories keeps it stable over multi-hour runs in which models trained on short simulations diverge. The resulting emulator reproduces the evolution of thousands of species with high fidelity, remains accurate for unseen chemical compositions and runs orders of magnitude faster than the numerical solver. These results open a new direction for emulating complex atmospheric systems: neural operators that predict…