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LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories

Python DOI:10.1021/acs.jcim.2c01213

News

  • (2022.12) This paper has been published in JCIM.
  • (2022.11) This paper has been accepted by MLCB 2022 as Spotlight (top 12%).
  • (2022.06) This paper has been accepted by ICML 2022 Workshop AI4Science.
  • (2022.04) This work has been awarded the Chemical Computing Group (CCG) Excellence Award for Graduate Students by ACS Computers In Chemistry (COMP) division in ACS Fall 2022.

Installation

git clone https://github.com/smu-tao-group/LAST
cd LAST
conda env create -f environment.yml
conda activate last

Usage

  1. Prepare the input files (INPCRD and PRMTOP) to inputs/.
  2. Go to src/ and run chmod +x ./run.sh.
  3. Run ./run.sh PDB_ID MAX_ITERATION PATIENCE.

License

GPL-3.0