74 lines
2.1 KiB
Markdown
74 lines
2.1 KiB
Markdown
---
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license: apache-2.0
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tags:
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- pytorch
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- gpt2
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- molecule-compound
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pipeline_tag: text-generation
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---
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# molcrawl-compounds-guacamol-gpt2-small
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## Model Description
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GPT-2 small (124M parameters) fine-tuned on [GuacaMol](https://github.com/BenevolentAI/guacamol) SMILES data, starting from the `molcrawl-compounds-gpt2-small` pre-trained model.
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The tokenizer is a character-level BPE tokenizer (vocab_size=612). Input SMILES strings should be passed **without** spaces. The `[SEP]` token (id=13) is used as the end-of-sequence marker.
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## Datasets
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- **GuacaMol**: [https://github.com/BenevolentAI/guacamol](https://github.com/BenevolentAI/guacamol) (Fine-tuning dataset)
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- **Model Type**: gpt2
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- **Data Type**: Molecule/Compound
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- **Training Date**: 2026-04-24
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## Usage
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```python
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from transformers import AutoModelForCausalLM, AutoTokenizer
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import torch
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model = AutoModelForCausalLM.from_pretrained("kojima-lab/molcrawl-compounds-guacamol-gpt2-small")
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tokenizer = AutoTokenizer.from_pretrained("kojima-lab/molcrawl-compounds-guacamol-gpt2-small")
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# Generate SMILES string
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prompt = "CC(=O)O"
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input_ids = tokenizer.encode(prompt, return_tensors="pt")
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with torch.no_grad():
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output_ids = model.generate(
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input_ids,
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max_new_tokens=50,
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do_sample=True,
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temperature=0.8,
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eos_token_id=tokenizer.convert_tokens_to_ids("[SEP]"), # [SEP] is EOS for compounds
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pad_token_id=0,
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)
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print(tokenizer.decode(output_ids[0], skip_special_tokens=True))
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```
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## Source Code
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Training pipeline, configuration files, and data preparation scripts are
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available in the MolCrawl GitHub repository:
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[https://github.com/mmai-framework-lab/MolCrawl](https://github.com/mmai-framework-lab/MolCrawl)
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## License
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This model is released under the APACHE-2.0 license.
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## Citation
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If you use this model, please cite:
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```bibtex
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@misc{molcrawl_compounds_guacamol_gpt2_small,
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title={molcrawl-compounds-guacamol-gpt2-small},
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author={{RIKEN}},
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year={2026},
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publisher={{Hugging Face}},
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url={{https://huggingface.co/kojima-lab/molcrawl-compounds-guacamol-gpt2-small}}
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}
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```
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