sagawa/ReactionT5v1-forward

⚠️This is an old version of ReactionT5v2-forward. Prediction accuracy is worse.⚠️

Model Card for ReactionT5v1-forward

This is a ReactionT5 pre-trained to predict the products of reactions.

Model Sources

<!-- Provide the basic links for the model. -->

• —Repository: https://github.com/sagawatatsuya/ReactionT5
• —Paper: https://arxiv.org/abs/2311.06708

Uses

<!-- Address questions around how the model is intended to be used, including the foreseeable users of the model and those affected by the model. --> You can use this model for forward reaction prediction or fine-tune this model with your dataset.

How to Get Started with the Model

Use the code below to get started with the model.

from transformers import AutoTokenizer, T5ForConditionalGeneration

tokenizer = AutoTokenizer.from_pretrained('sagawa/ReactionT5-product-prediction')
inp = tokenizer('REACTANT:COC(=O)C1=CCCN(C)C1.O.[Al+3].[H-].[Li+].[Na+].[OH-]REAGENT:C1CCOC1', return_tensors='pt')
model = T5ForConditionalGeneration.from_pretrained('sagawa/ReactionT5-product-prediction')
output = model.generate(**inp, min_length=6, max_length=109, num_beams=1, num_return_sequences=1, return_dict_in_generate=True, output_scores=True)
output = tokenizer.decode(output['sequences'][0], skip_special_tokens=True).replace(' ', '').rstrip('.')
output # 'O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Cr+3].[Cr+3]'

Training Details

Training Procedure

<!-- This relates heavily to the Technical Specifications. Content here should link to that section when it is relevant to the training procedure. --> We used Open Reaction Database (ORD) dataset for model training. The command used for training is the following. For more information, please refer to the paper and GitHub repository.

python train.py \
    --epochs=100 \
    --batch_size=32 \
    --data_path='../data/all_ord_reaction_uniq_with_attr_v3.csv' \
    --use_reconstructed_data \
    --pretrained_model_name_or_path='sagawa/CompoundT5'

Results

Performance comparison of Compound T5, ReactionT5, and other models in product prediction. The values enclosed in ‘<>’ in the table represent the scores of the model that was fine-tuned on 200 reactions from the USPTO dataset. The score enclosed in ‘()’ is the one reported in the original paper.

Citation

<!-- If there is a paper or blog post introducing the model, the APA and Bibtex information for that should go in this section. --> arxiv link: https://arxiv.org/abs/2311.06708

@misc{sagawa2023reactiont5,  
      title={ReactionT5: a large-scale pre-trained model towards application of limited reaction data}, 
      author={Tatsuya Sagawa and Ryosuke Kojima},  
      year={2023},  
      eprint={2311.06708},  
      archivePrefix={arXiv},  
      primaryClass={physics.chem-ph}  
}