Gradient GA: Gradient Genetic Algorithm for Drug Molecular Design

This repo is based on https://github.com/wenhao-gao/mol_opt Product Metric Optimization (PMO). To run the code:-

1. Install https://github.com/wenhao-gao/mol_opt
2. Follow the instructions for adding a new custom method https://github.com/wenhao-gao/mol_opt/blob/main/CONTRIBUTE.md
3. Add the files from this repo
4. Use the method name "gradient_ga" during run

We have also performed multi-objective optimization. Code is available at https://github.com/debadyuti23/GradientGA-multiobjective.

NOTE:

we haven't tested it out in wandb. Therefore would not recommend to run it for this method.