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README.md
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# ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining
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## Framework of ReactXT
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## Requirements
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Our environment is detailed in `environment.yml`. To create a new environment `reactxt`, run the following command:
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```bash
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conda env create -f environment.yml
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```
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## Reproduce the results
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### Reaction-Contextualized Molecule-Text Pretraining
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```bash
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bash scripts/run_pretrain.sh
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```
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### Finetuning on downstream tasks
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1. Experimental Procedure Prediction on OpenExp
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```bash
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bash scripts/run_action.sh
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```
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2. Molecule Captioning on PubChem324k and CheBI-20
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```bash
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bash scripts/run_caption.sh
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bash scripts/run_chebi.sh
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```
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3. Retro-synthesis Prediction on USPTO-50k
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```bash
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bash scripts/run_retro.sh
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```
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# ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining
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This repo is the demo of our ACL 2024 paper. Check out the full paper at arxiv.org/abs/2405.14225.
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