Uncertainty Quantification of a Machine Learning Subgrid-Scale Parameterization for Atmospheric Gravity Waves

Code accompanying paper Mansfield & Sheshadri (2024), where we carry out uncertainty quantification of a machine learning subgrd-scale parameterization of atmospheric gravity waves (WaveNet) using deep ensembles. Based on WaveNet that emulates AD99 gravity wave scheme in MiMA (Espinosa et al., 2022). PyTorch version of WaveNet has been adapted based on versions written by Minah Yang (https://github.com/yangminah) and Dave Connelly (https://github.com/dsconnelly).

Data is available on the Stanford Digital Repository

Neural network structure

The neural network takes inputs at each grid lon/lat grid cell, some of which are defined as height profiles with dimension=40.

INPUTS (total dim=82):

• wind profile (zonal or meridional). dim=40
• temperature profile. dim=40
• latitude. dim=1
• surface pressure. dim=1

OUTPUTS (total dim=40):

• gravity wave drag profile (zonal or meridional) dim=40

Note, the inputs and outputs are either both zonal or both meridional. See Espinosa et al., 2022 for full details on the neural network.

Dependencies

• Model of an idealized Moist Atmosphere: https://github.com/DataWaveProject/MiMA-machine-learning.
• FTorch coupling library: https://github.com/Cambridge-ICCS/FTorch.
• For training, testing, plotting, analysis in python: torch, xarray, matplotlib. GPU resources are not absolutely necessary for training, but are faster. For GPU training, you also need cuda.

Source code

src containes the most important files for setting up the dataset and defining the neural network architecture.

• src/GravityWavesDataset.py defines a custom torch dataset that opens the training/validation/test file(s), concatenates these if necessary, and sets up all transforms if necessary. We use standard scaling transforms. When indexed, the dataset returns the inputs and outputs for a single grid cell and timestep.
• src/Wavenet.py defines the neural network architecture for training, validation and testing in python. It assumes inputs and outputs are already scaled.
• src/WaveNet_for_MiMA.py defines the neural network architecture for coupling into the climate model, MiMA. It uses the same architecture as Wavenet.py but has been adapted for interoperability with the Fortran-based climate model using FTorch. It assumes inputs and outputs are not scaled (as the climate model will provide raw variables)

scripts contain python scripts for training, testing and converting to torchscript. You can edit argument inputs to repeat training for both zonal and meridional components, different random seed initializations for generating enembles, and also for trying different transforms, learning rates, dropout, and so on.

• scripts/train_wavenet.py contains the training loop.
• scripts/test_wavenet.py contains a loop to test over new, unseen data.
• scipts/wavenet_to_torchscript.py converts the pytorch model into torchscript for use with FTorch and MiMA.

Scripts for analyzing statistics and plotting can be found in analysis.

Quick start

Download files from SDR (link+doi to be added) repository and run the example notebook in examples. This provides a quick demo for how to open the data, load the model and start training.

Using the code

This describes the full process to reproduce results of the paper. Generating the training data and coupling online involves working with the intermediate complexity climate model, MiMA, available here https://github.com/DataWaveProject/MiMA-machine-learning.

1. Generate training data using MiMA

Follow steps here to compile and run MiMA: https://github.com/DataWaveProject/MiMA-machine-learning/tree/master

MiMA should be set up to output gravity wave drag at all timesteps for training. The exact version of MiMA used to generate our training data, including all input files and diagnostic tables, can be found on my branch: https://github.com/lm2612/MiMA/ !!update!! Note the diagnostic table diag_table which must include "gwfu_cgwd" and "gwfv_cgwd" for "all" timesteps. This will create files named atmos_all_1.nc,atmos_all_2.nc,atmos_all_3.nc,... which will be used for training, validation and offline testing.

You can skip this step and download the data from SDR repository.

2. Train ensemble of neural networks, each seeded with different random number

The script to train an individual NN can be found in scripts/train_wavenet.py. It takes in a range of arguments, but the important ones are to specify the component (zonal or meridional), the transform used to preprocess data (standard or minmax), the filenames for training, validation and scaling, and the random seed. Changing the random seed changes the initialization and the converged network and is key for deep ensembles.

First, we need to choose training and validation files. We will use file atmos_all_43.nc for training and atmos_all_44.nc for validation.

Second, it is recommended to scale all variables. We will use the standard scaler with zero mean and unit standard deviation. We need to estimate the mean and standard deviation across the training dataset. This can be done quickly using Climate Data Operators (CDO) software (https://code.mpimet.mpg.de/projects/cdo) e.g.,

cdo -f nc4 -selname,ucomp,vcomp,gwfu_cgwd,gwfv_cgwd,temp,ps -timmean atmos_all_43.nc atmos_all_43_mean.nc
cdo -f nc4 -selname,ucomp,vcomp,gwfu_cgwd,gwfv_cgwd,temp,ps -timstd atmos_all_43.nc atmos_all_43_std.nc

or you can calculate these in python/xarray. If using standard scaling, the means and standard deviations must be saved as {scaler_filestart}_mean.nc and {scaler_filestart}_std.nc and we will provide the script with the scaler_filestart=atmos_all_43. If training on more than one year, you may need to average over more years or change this filename.

Then, we can run the script to train wavenet. We will train for 300 epochs.

cd scripts/
python train_wavenet.py --component "zonal" --transform "standard"  --n_epoch 300 --data_dir "path/to/data" --output_dir "path/to/output" --model_name "wavenet_zonal_seed1" --seed 1  --filename "atmos_all_43.nc" --scaler_filestart "atmos_all_43"  --valid_filename "atmos_all_44.nc"

data_dir is the location of your training, validation and scaler files. All output files will be saved under a new directory path/to/output/wavenet_zonal_seed1/. Make sure to save different seeded models under different model_name. Output files include checkpoints at every epoch (in case the training needs to be restarted) as checkpoint_epoch{epoch}.pth and the neural network weights as wavenet_weights_epoch{epoch}.pth.

To train the ensemble, repeat this many times with different random seeds.

3. Analyze offline results

Once training is completed, we carry out offline testing. For this example we are testing on daily datasets rather than 3-hourly as these files are smaller (you can find them on the SDR repository). This example tests on atmos_daily_45.nc. The script is in scripts/test_wavenet.py and uses almost identical arguments to the training script above.

python test_wavenet.py --component "zonal" --transform "standard"  --data_dir "path/to/data" --output_dir "path/to/output"  --model_name "wavenet_zonal_seed1" --filename "atmos_daily_45.nc" --scaler_filestart "atmos_all_43"

Notice we still provide the scaling file from the training dataset. Also notice we provide the full model output directory wavenet_zonal_seed1. This script outputs predictions for zonal gravity wave drag saved as atmos_daily_45.nc in the same directory.

This should be repeated for all ensemble members and for both zonal and meridional components. Then, profiles of gravity wave drag can be plotted using:

python analysis/plot_GWD_profiles.py 

This script plots profiles for individual grid cells for each lon, lat, and timestep. You can subsample every n-th lon/lat/timestep if you do not want to create hundreds of plots. Note, you will need to edit filenames and directories.

4. Generate online coupled simulations

For online testing, we need to use FTorch to couple MiMA to WaveNet

4a. Compile FTorch library

Follow instructions to set up FTorch library: https://github.com/Cambridge-ICCS/FTorch. Note, FTorch is well-maintained by ICCS and this may have been updated (for these results, FTorch was compiled in June 2023).

4b. Compile MiMA with FTorch library

The exact version of MiMA that includes this version of WaveNet can be found here: https://github.com/lm2612/MiMA/tree/ML-laura.

git clone https://github.com/lm2612/MiMA
cd MiMA
git checkout ML-laura

This is completely based on the ML branch in https://github.com/DataWaveProject/MiMA-machine-learning/ but with some minor edits to src/atmos_param/cg_drag/cg_drag.f90. Follow instructions to compile MiMA with the FTorch library.

4c. Create torchscript version code

The WaveNet code is edited slightly for compatibility. You can find that in src/WaveNet_for_MiMA.py. The key differences are that we carry out scaling at evaluation time, as the climate model passes raw variables to the machine learning model. We export the pytorch model to torchscript using

python wavenet_to_torchscript.py --component "zonal" --transform "standard"   --model_name "wavenet_zonal_seed1" --filename "atmos_all_44.nc" --scaler_filestart "atmos_all_43"

The file atmos_all_44.nc is used to test the torchscript model. This script checks the validation losses across all epochs and selects the epoch that produces the lowest validation loss. Then, that model is converted into torchscripting, suitable for the FTorch library. The torchscript model is saved as zonal_weights.pth or meridional_weights.pth

4d. Run MiMA with NNs online

Now, we can run MiMA with the NNs. We need to copy our torchscript models for both zonal and meridional components into the directory where we will run MiMA. You can find my scripts for setting up the directories and running MiMA in mima_scripts/, however, this will be dependent on architecture and directory names. We run one 20-year MiMA simulation for each NN ensemble member. Each of these should be initialized from the same point, such as the end of the validation dataset. Be sure to output winds (ucomp and vcomp) and gravity wave drag (gwfu_cgwd and gwfv_cgwd) in the diag_table file. If you checkout my branch from step 4b, you will find these diagnostics in input/diag_table and the relevant restart files in input/RESTART. I save output daily to files named atmos_daily_45.nc, atmos_daily_46.nc, ... atmos_daily_65.nc. You can also find these files for all ensemble members in the SDR repository. With a 30 member ensemble and 20 years of simulation data for each member, we can examine statistics of the circulation.

5. Analyze online results

We cannot compare online simulations to the AD99 simulations directly, because the simulations diverge with time. But we can plot gravity wave drag and wind distributions using the original AD99 simulation, the offline results from step 3 and the online results from step 4.

python analysis/plot_distributions.py

In the analysis directory, you can also find code for saving, plotting and analyzing QBO and polar vortex winds. This directory contains all scripts used to generate plots in the paper. Note that you will need to edit directory names and possibly also filenames.

Authors

Laura A. Mansfield

Please reach out to me if you have any issues: [email protected]

Citations

Paper:

Mansfield, L. A., & Sheshadri, A. (2024). Uncertainty quantification of a machine learning subgrid-scale parameterization for atmospheric gravity waves. Journal of Advances in Modeling Earth Systems, 16, e2024MS004292. https://doi.org/10.1029/2024MS004292

Code:

Mansfield, L. A. (2024). lm2612/WaveNet_UQ: WaveNet_UQv0.1.0 (v0.1.0). Zenodo. https://doi.org/10.5281/zenodo.11200998.

Data:

Mansfield, L. A. and Sheshadri, A. (2024). Data for Uncertainty Quantification of a Machine Learning Subgrid-Scale Parameterization for Atmospheric Gravity Waves. Stanford Digital Repository. Available at https://purl.stanford.edu/zv875tm6846. https://doi.org/10.25740/zv875tm6846.