readme: ---
  license: mit
  datasets:
  - sagawa/pubchem-10m-canonicalized
  metrics:
  - accuracy
  model-index:
  - name: PubChem-10m-t5
    results:
    - task:
        name: Masked Language Modeling
        type: fill-mask
      dataset:
        name: sagawa/pubchem-10m-canonicalized
        type: sagawa/pubchem-10m-canonicalized
      metrics:
      - name: Accuracy
        type: accuracy
        value: 0.9259435534477234
  ---
  
  # PubChem-10m-t5
  
  This model is a fine-tuned version of [google/t5-v1_1-base](https://huggingface.co/microsoft/deberta-base) on the sagawa/pubchem-10m-canonicalized dataset.
  It achieves the following results on the evaluation set:
  - Loss: 0.2121
  - Accuracy: 0.9259
  
  
  ## Model description
  
  We trained t5 on SMILES from PubChem using the task of masked-language modeling (MLM). Its tokenizer is also trained on PubChem.
  
  
  ## Intended uses & limitations
  
  This model can be used for the prediction of molecules' properties, reactions, or interactions with proteins by changing the way of finetuning.
  
  ## Training and evaluation data
  
  We downloaded [PubChem data](https://drive.google.com/file/d/1ygYs8dy1-vxD1Vx6Ux7ftrXwZctFjpV3/view) and canonicalized them using RDKit. Then, we dropped duplicates. The total number of data is 9999960, and they were randomly split into train:validation=10:1.
  
  ## Training procedure
  
  ### Training hyperparameters
  
  The following hyperparameters were used during training:
  - learning_rate: 5e-03
  - train_batch_size: 30
  - eval_batch_size: 32
  - seed: 42
  - optimizer: Adam with betas=(0.9,0.999) and epsilon=1e-08
  - lr_scheduler_type: linear
  - num_epochs: 30.0
  
  ### Training results
  
  | Training Loss | Step   | Accuracy | Validation Loss |
  |:-------------:|:------:|:--------:|:---------------:|
  | 0.3866        | 25000  | 0.8830   | 0.3631          |
  | 0.3352        | 50000  | 0.8996   | 0.3049          |
  | 0.2834        | 75000  | 0.9057   | 0.2825          |
  | 0.2685        | 100000 | 0.9099   | 0.2675          |
  | 0.2591        | 125000 | 0.9124   | 0.2587          |
  | 0.2620        | 150000 | 0.9144   | 0.2512          |
  | 0.2806        | 175000 | 0.9161   | 0.2454          |
  | 0.2468        | 200000 | 0.9179   | 0.2396          |
  | 0.2669        | 225000 | 0.9194   | 0.2343          |
  | 0.2611        | 250000 | 0.9210   | 0.2283          |
  | 0.2346        | 275000 | 0.9226   | 0.2230          |
  | 0.1972        | 300000 | 0.9238   | 0.2191          |
  | 0.2344        | 325000 | 0.9250   | 0.2152          |
  | 0.2164        | 350000 | 0.9259   | 0.2121          |