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:-

Install https://github.com/wenhao-gao/mol_opt
Follow the instructions for adding a new custom method https://github.com/wenhao-gao/mol_opt/blob/main/CONTRIBUTE.md
Add the files from this repo
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.

Name		Name	Last commit message	Last commit date
Latest commit History 503 Commits
README.md		README.md
__init__.py		__init__.py
crossover.py		crossover.py
hparams_default.yaml		hparams_default.yaml
hparams_tune.yaml		hparams_tune.yaml
models.py		models.py
mutate.py		mutate.py
run.py		run.py