CryoAI: Amortized Inference of Poses for Ab Initio Reconstruction of 3D Molecular Volumes from Real Cryo-EM Images

This repository is the official implementation of CryoAI: Amortized Inference of Poses for Ab Initio Reconstruction of 3D Molecular Volumes from Real Cryo-EM Images

Requirements

To install requirements in your current environment:

pip install -r requirements.txt

However, we recommend the container approach which guarantees more reproducible results over time. We provide methods to build a Docker image from a Dockerfile in the docker/ sub-directory. One could also directly "pull" the image from Dockerhub:

docker pull fpoitevi/cryoai

For more information, please read docker/README.md.

Running a Job

All jobs can be run with src/reconstruct/main.py and a config file (.ini). The config file must at least specify the experiment_name and experiment_type. To run a jub, use the following command:

python -m src.reconstruct.main -c RELATVE_PATH_TO_CONFIG_FILE

The job can also be launched with a singularity container (.sif) using the command

singularity exec --nv ABSOLUTE_PATH_TO_CONTAINER python -m src.reconstruct.main -c RELATVE_PATH_TO_CONFIG_FILE

If using a shared computational resource managed with slurm, the job can be launched from the script run_from_config.sh

sbatch run_from_config.sh -c RELATVE_PATH_TO_CONFIG_FILE --sif ABSOLUTE_PATH_TO_CONTAINER

Generating a Synthetic Dataset

You must set experiment_type = generate_synthetic in the config file and specify the path to your mrc file with the simul_mrc argument. An example of config file is provided in configfiles/mrc2star_80S_128.ini. By default, generated starfiles are stored in the simulated_starfiles/ directory.

Loading a Real Dataset

Instructions to download datasets from EMPIAR car be found here.

Training

You must set experiment_type = train in the config file and specify the path to your starfile with the path_to_starfile argument and the name of the starfile with the starfile argument. An example is provided in configfiles/train_80S_128.ini. By default, log files containing tensorboard summaries, mrc files (reconstructed volumes) and config files are stored in the logs/ directory. You can monitor your model with the following command:

tensorboard --logdir logs --port 8888 --bind_all

Evaluation

Trained models are saved in a .pth format in the logs/ directory. We give a pretrained model in pretrained_models/80S_128/. This model was trained on the 80S synthetic dataset generated with mrc2star_80S_128.ini (full config files for data generation and training are given in pretrained_models/80S_128/). You can use the encoder of this model to predict the poses on a full dataset by setting experiment = evaluate_encoder and specifying the path to the pth file with the path_to_warm_start argument. An example is provided in configfiles/evaluate_80S_128.ini.

Results

A dataset was generated with configfiles/mrc2star_80S_128.ini and a cryoAI model was trained with configfiles/train_80S_128.ini.

Citing this work

Please cite this work as

@article{cryoai,
  title={Cryoai: Amortized inference of poses for ab initio reconstruction of 3d molecular volumes from real cryo-em images},
  author={Levy, Axel and Poitevin, Fr{\'e}d{\'e}ric and Martel, Julien and Nashed, Youssef and Peck, Ariana and Miolane, Nina and Ratner, Daniel and Dunne, Mike and Wetzstein, Gordon},
  journal={arXiv preprint arXiv:2203.08138},
  year={2022}
}

List of Authors

A. Levy, F. Poitevin, J. Martel, Y. Nashed, A. Peck, N. Miolane, D. Ratner, M. Dunne, G. Wetzstein

SLAC

Stanford Computaional Imaging Group