README.md

ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining

Comparison to previous molecule-text generative modeling methods

Framework of ReactXT

Requirements

Our environment is detailed in environment.yml. To create a new environment reactxt, run the following command:

conda env create -f environment.yml

Reproduce the results

Reaction-Contextualized Molecule-Text Pretraining

bash scripts/run_pretrain.sh

Finetuning on downstream tasks

1. Experimental Procedure Prediction on OpenExp

bash scripts/run_action.sh

2. Molecule Captioning on PubChem324k and CheBI-20

bash scripts/run_caption.sh
bash scripts/run_chebi.sh

3. Retro-synthesis Prediction on USPTO-50k

bash scripts/run_retro.sh