bert-base-cased-ChemTok-ZN15-55KStat-V1

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bert-base-cased-ChemTok-ZN15-55KStat-V1

This model is a fine-tuned version of bert-base-cased on on the cafierom/ZN1540K dataset of drug or drug-like molecules.

Model description

This domain adaptation of bert-base-cased has been trained on ~56.5K molecular SMILES strings, with added tokens:

new_tokens = ["[C@H]","[C@@H]","(F)","(Cl)","c1","c2","(O)","N#C","(=O)",
              "([N+]([O-])=O)","[O-]","(OC)","(C)","[NH3+]","(I)","[Na+]","C#N"]

Intended uses & limitations

It is meant to be used for finetuning classification models for drug-related tasks, and for generative unmasking.

Training and evaluation data

Training procedure

Training hyperparameters

The following hyperparameters were used during training:

• learning_rate: 2e-05
• train_batch_size: 128
• eval_batch_size: 128
• seed: 42
• optimizer: Use OptimizerNames.ADAMW_TORCH with betas=(0.9,0.999) and epsilon=1e-08 and optimizer_args=No additional optimizer arguments
• lr_scheduler_type: linear
• num_epochs: 20

Training results

Framework versions

• Transformers 4.48.3
• Pytorch 2.5.1+cu124
• Datasets 3.3.2
• Tokenizers 0.21.0