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metadata
title: ReactXT
emoji: 🧪
colorFrom: yellow
colorTo: green
sdk: gradio
sdk_version: 4.36.0
app_file: app.py
pinned: false

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

Comparison to previous molecule-text generative modeling methods

fig1

Framework of ReactXT

fig1

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
  1. Molecule Captioning on PubChem324k and CheBI-20
bash scripts/run_caption.sh
bash scripts/run_chebi.sh
  1. Retro-synthesis Prediction on USPTO-50k
bash scripts/run_retro.sh