Variants of the Latent Inceptionism on Molecules (LIMO) framework to improve the properties of generated molecules.

Technical Report

Technical report: Improving the properties of molecules generated by LIMO

Experiments with LIMO

Installation

Please ensure that RDKit and Open Babel are installed. The following Python packages are also required (these can also be installed with pip install -r requirements.txt):

torch
pytorch-lightning==1.9.0
selfies
scipy
tqdm

Code was tested with Python 3.9, but will likely work on any version of Python 3.

Tokenizer config

Use src/tokenizers.py script to generate data using different tokenizers.

Training + generation

Use the run_limo.py script with different arguments to run different stages (training, fine-tuning, generation), different tokenizer configurations, different optimization strategies etc.