README.md

Coda-NO is designed to adapt seamlessly to new multi-physics systems. Pre-trained on fluid dynamics data from the Navier-Stokes equations, which include variables $u_x$, $u_y$, and $p$, CoDA-NO can easily transition to multi-physics fluid-solid interaction systems that incorporate new variables $d_x$ and $d_y$, all without requiring any architectural changes.

Pretraining Codomain Attention Neural Operators for Solving Multiphysics PDEs

Abstract: Existing neural operator architectures face challenges when solving multiphysics problems with coupled partial differential equations (PDEs), due to complex geometries, interactions between physical variables, and the lack of large amounts of high-resolution training data. To address these issues, we propose Codomain Attention Neural Operator (CoDA-NO), which tokenizes functions along the codomain or channel space, enabling self-supervised learning or pretraining of multiple PDE systems. Specifically, we extend positional encoding, self-attention, and normalization layers to the function space. CoDA-NO can learn representations of different PDE systems with a single model. We evaluate CoDA-NO's potential as a backbone for learning multiphysics PDEs over multiple systems by considering few-shot learning settings. On complex downstream tasks with limited data, such as fluid flow simulations and fluid-structure interactions, we found CoDA-NO to outperform existing methods on the few-shot learning task by over $36$%. Paper Link

Model Architecture

Left: Architecture of the Codomain Attention Neural Operator

Each physical variable (or co-domain) of the input function is concatenated with variable-specific positional encoding (VSPE). Each variable, along with the VSPE, is passed through a GNO layer, which maps from the given non-uniform geometry to a latent regular grid. Then, the output on a uniform grid is passed through a series of CoDA-NO layers. Lastly, the output of the stacked CoDA-NO layers is mapped onto the domain of the output geometry for each query point using another GNO layer.

At each CoDA-NO layer, the input function is tokenized codomain-wise to generate token functions. Each token function is passed through the K, Q, and V operators to get key, query, and value functions. The output function is calculated by extending the self-attention mechanism to the function space.

The codomain attention layer is now available through the neuraloperator library (implementation).

Navier Stokes+Elastic Wave and Navier Stokes Dataset

The fluid-solid interaction dataset is available at (https://drive.google.com/drive/u/0/folders/1dN5de1n0qVYLEWf6JwXjqbCNUXl4Z8Tj).

Data Set Structure

Fluid Structure Interaction(NS +Elastic wave) The TF_fsi2_results folder contains simulation data organized by various parameters (mu, x1, x2) where mu determines the viscosity and x1 and x2 are the parameters of the inlet condition. The dataset includes files for mesh, displacement, velocity, and pressure.

This dataset structure is detailed below:

TF_fsi2_results/
├── mesh.h5                         # Initial mesh
├── mu=1.0/                         # Simulation results for mu = 1.0
│   ├── x1=-4/                      # Inlet parameter x1 = -4
│   │   ├── x2=-4/                  # Inlet parameter for x2 = -4
│   │   │   └── visualization/      
│   │   │       ├── displacement.h5 # Displacements for mu=1.0, x1=-4, x2=-4
│   │   │       ├── velocity.h5     # Velocity field for mu=1.0, x1=-4, x2=-4
│   │   │       └── pressure.h5     # Pressure field for mu=1.0, x1=-4, x2=-4
│   │   ├── x2=-2/
│   │   │   └── visualization/
│   │   │       ├── displacement.h5
│   │   │       ├── velocity.h5
│   │   │       └── pressure.h5
│   │   └── ...                     # Other x2 values for x1 = -4
│   ├── x1=-2/
│   │   ├── x2=-4/
│   │   │   └── visualization/
│   │   │       ├── displacement.h5
│   │   │       ├── velocity.h5
│   │   │       └── pressure.h5
│   │   └── ...                     # Other x2 values for x1 = -2
│   └── ...                         # Other x1 values for mu = 1.0
├── mu=5.0/                         # Simulation results for mu = 5.0
│   └── ...                         # Similar structure as mu=1.0
└── mu=10.0/                        # Simulation results for mu = 10.0
    └── ...                         # Similar structure as mu=1.0

The dataset has readData.py and readMesh.py for loading the data. Also, the NsElasticDataset class in data_utils/data_loaders.py loads data automatically for all specified mus and inlet conditions (x1 and x2).

Fluid Motions with Non-deformable Solid(NS) The data is in the folder TF_cfd2_results, and the organization is the same as above.

Experiments

Installations

The configurations for all the experiments are at config/ssl_ns_elastic.yaml (for fluid-structure interaction) and config/RB_config.yaml (For the Releigh Bernard system).

To set up the environments and install the dependencies, please run the following command:

pip install -r requirements.txt

It requires python>=3.11.9, and the torch installations need to be tailored to your machine's specific Cuda version. Also, the installation of torch_geometric and torch_scatter should match the local machine's Cuda version. More at the installation guide.

Shortcut: If you already use the neuraloprator package, we have installed most of the packages. Then, you just need to execute the following line to roll back to a compatible version.

pip install -e git+https://github.com/ashiq24/neuraloperator.git@codano_rep#egg=neuraloperator

We are going to release the CoDA-NO layers and models soon as part of the neural operator library.

Running Experiments

To run the experiments, download the datasets, update the "input_mesh_location" and "data_location" in the config file, update the Wandb credentials, and execute the following command

python main.py --exp (FSI/RB) --config "config name" --ntrain N

--exp : Determines which experiment we want to run, 'FSI' (fluid-structure interaction) or 'RB' (Releigh Bernard)

--config: Determines which configuration to use from the config file 'config/ssl_ns_elastic.yaml/RB_config.yaml`.

--ntrain: Determines Number of training data points.

Scripts

For training CoDA-NO architecture on NS/NS+EW (FSI) and Releigh Bernard convection datasets (both pre-training and fine-tuning), please execute the following scrips:

exps_FSI.sh
exps_RB.sh

Reference

If you find this paper and code useful in your research, please consider citing:

@article{rahman2024pretraining,
  title={Pretraining Codomain Attention Neural Operators for Solving Multiphysics PDEs},
  author={Rahman, Md Ashiqur and George, Robert Joseph and Elleithy, Mogab and Leibovici, Daniel and Li, Zongyi and Bonev, Boris and White, Colin and Berner, Julius and Yeh, Raymond A and Kossaifi, Jean and Azizzadenesheli, Kamyar and Anandkumar, Anima},
  journal={Advances in Neural Information Processing Systems},
  volume={37}
  year={2024}
}