molcrawl-molecule-nat-lang-gpt2-medium

Model Description

GPT-2 medium (345M parameters) foundation model pre-trained on molecule-related natural language text using a standard GPT-2 BPE tokenizer (vocab_size=50257).

• Model Type: gpt2
• Data Type: Molecule-NL
• Training Date: 2026-06-22

Usage

from transformers import AutoModelForCausalLM, AutoTokenizer
import torch

model = AutoModelForCausalLM.from_pretrained("kojima-lab/molcrawl-molecule-nat-lang-gpt2-medium")
tokenizer = AutoTokenizer.from_pretrained("kojima-lab/molcrawl-molecule-nat-lang-gpt2-medium")

# Generate molecule-related text
prompt = "The compound with SMILES CC(=O)Oc1ccccc1C(=O)O represents aspirin, which"
inputs = tokenizer(prompt, return_tensors="pt")
with torch.no_grad():
    output_ids = model.generate(
        **inputs,
        max_new_tokens=100,
        do_sample=True,
        temperature=0.8,
        eos_token_id=None,  # HF config.json has legacy eos_token_id=0; disable early stop
        pad_token_id=0,
    )
print(tokenizer.decode(output_ids[0], skip_special_tokens=True))

Source Code

Training pipeline, configuration files, and data preparation scripts are available in the MolCrawl GitHub repository: https://github.com/mmai-framework-lab/MolCrawl

License

This model is released under the APACHE-2.0 license.

Citation

If you use this model, please cite:

@misc{molcrawl_molecule_nat_lang_gpt2_medium,
  title={molcrawl-molecule-nat-lang-gpt2-medium},
  author={{RIKEN}},
  year={2026},
  publisher={{Hugging Face}},
  url={{https://huggingface.co/kojima-lab/molcrawl-molecule-nat-lang-gpt2-medium}}
}