Code for the paper Learning Where to Learn: Training Data Distribution Optimization for Scientific Machine Learning

This repository contains code to reproduce experiments from the paper. It includes:

• Bilevel kernel-based function approximation experiments
• Dirichlet-to-Neumann (NtD) and Darcy flow examples

Both folders are organized independently, but share a unified objective of exploring optimal training distributions for out-of-distribution (OOD) accuracy.

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Repository Structure

./
├── function_approximation/         # Kernel-based function approximation experiments
│   ├── driver.py
│   ├── plot.py
│   ├── Project.yml
│   └── ...
│
├── operator_learning/              # NtD and Darcy flow examples
│   ├── NtDExample.py
│   ├── DarcyFlowGPU.py
│   ├── PlotResults.ipynb
│   ├── requirements.txt
│   └── ...

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Installation

For Bilevel Experiments

conda env create -f function_approximation/Project.yml
conda activate bilevel

For NtD/Darcy Flow Experiments

pip install -r operator_learning/requirements.txt

Note: Both environments assume GPU support if available.

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Usage

Bilevel Function Approximation

1. Run experiments:

   cd function_approximation
   python -u driver.py

   Outputs: errors.npy and other intermediate files.

2. Plot results:

   python plot_compare.py

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NtD and Darcy Flow Experiments

1. Run NtD example:

   cd operator_learning
   python NtDExample.py

2. Run Darcy flow example:

   python DarcyFlowGPU.py

3. Plot results:

   jupyter notebook PlotResults.ipynb

   • Make sure NtD_results.pkl and DarcyFlow_results.pkl are in the directory.

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Notes & Recommendations

• Hyperparameters (e.g., sample sizes, training iterations) can be modified within each script.
• Ensure all required dependencies are installed before executing code.
• For plotting, a LaTeX distribution may be required.
• The Github for the AMINO architecture used in Figure 1 of our paper can be found here.

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