LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories

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