IMSI_LSS

IMSI hands-on workshop: Latent Space Simulators

Quick Start

1. Download all files in this repo to your local disk via
   Code -> Download zip (GUI option)
   or
   git clone https://github.com/andrewlferguson/IMSI_LSS.git (CLI option)

2. Direct your web browser to https://colab.research.google.com/

3. Sign in with your Google account

4. Navigate to File -> Upload notebook, and upload ADP_backbone_LSS.ipynb

5. Within active colab notebook, navigate to Edit -> Notebook settings, and select a GPU hardware accelerator

6. Execute notebook cell by cell (click "play" button to left of each cell or Shift+Enter)

References

GitHub:

https://github.com/Ferg-Lab/LSS

Paper:

@article{sidky2020molecular,
  title={Molecular latent space simulators},
  author={Sidky, Hythem and Chen, Wei and Ferguson, Andrew L},
  journal={Chemical Science},
  volume={11},
  number={35},
  pages={9459--9467},
  year={2020},
  publisher={Royal Society of Chemistry},
  doi={https://doi.org/10.1039/D0SC03635H}
}

Tutorial:

@article{jones2024tutorial,
  title={Tutorial on Molecular Latent Space Simulators (LSSs): Spatially and temporally continuous data-driven surrogate dynamical models of molecular systems},
  author={Jones, Michael S and Shmilovich, Kirill and Ferguson, Andrew L},
  journal={Journal of Physical Chemistry A},
  volume={128},
  pages={10299--10317},
  year={2024},
  publisher={American Chemical Society},
  doi={https://doi.org/10.1021/acs.jpca.4c05389}
}