Multiscale-AI-Coarsening
February 27, 2023 ยท View on GitHub
AI-guided Coarsening Method
Package Dependencies
- Python >= 3.8
- MDTraj
- pandas
- Pytorch
- sklearn
Training Pipeline
- Source codes are stored in
src - Sample training data are stored in
data
To initiate training, simply run
python -u main_cpu.py > train.log
Simulations
Simulation configuration files are stored in simulation.
