The datasets of some tasks are already uploaded in this repository. Becuase of the size limit, please download these datasets according to the link. After downloading these datasets, please move these datasets to the corresponding folder and then you can run our Jupyter code of each task.
| Dataset | Link | Reference |
|---|---|---|
| USPTO_Mixed | download | https://github.com/MolecularAI/Chemformer |
| USPTO-50k | download | https://github.com/MolecularAI/Chemformer |
| ChEBI-20 | download | https://github.com/blender-nlp/MolT5 |
| Suzuki-miyaura | download | https://github.com/seokhokang/reaction_yield_nn |
| Butchward-Hariwig | download | https://github.com/seokhokang/reaction_yield_nn |
| BBBP,BACE,HIV,Tox21,Clintox | download | https://github.com/hwwang55/MolR |