Paper:
Neural Network Reparametrization for Accelerated Optimization in Molecular Simulations
Nima Dehmamy, Csaba Both, Jeet Mohapatra, Subhro Das, Tommi Jaakkola
Link: https://openreview.net/forum?id=FwxOHl0BEl
This project explores coarse-graining techniques using reparametrization. It is primarily implemented in Jupyter Notebook with some Python scripts.
requirements.txt: Lists the dependencies required to run the project.
To install the required dependencies, run:
pip install -r requirements.txt- torch>=2.0.0
- biopython
- numpy
- pandas
Since the main functionality is contained within Jupyter Notebooks, you will need to start a Jupyter Notebook server and open the notebooks to explore the project's functionality.
Feel free to fork this repository and submit pull requests. For major changes, please open an issue first to discuss what you would like to change.
This project is licensed under the MIT License.