ruoitrau86 / OfflineAL-for-MLPs-manuscript

Physics Enabled Convergence of Offline Active Learning with Machine Learning Potentials

Enabling robust offline active learning for machine learning potentials using simple physics-based priors

This repository houses the various experiments we ran as part of the corresponding manuscript. Additionally, we include several interactive Google Colab notebooks for users to play around with and explore. This repository is meant to be a submodule of the corresponding codebase - amptorch. If you find this code or work useful in any way, please consider citing:

@inproceedings{shuaibi2020,
      title={Enabling robust offline active learning for machine learning potentials using simple physics-based priors}, 
      author={Muhammed Shuaibi and Saurabh Sivakumar and Rui Qi Chen and Zachary W. Ulissi},
      year={2020},
      eprint={2008.10773},
      booktitle={arXiv 2008.10773},
}