初始化项目，由ModelHub XC社区提供模型

Model: kojima-lab/molcrawl-compounds-guacamol-gpt2-small
Source: Original Platform

README.md

@@ -0,0 +1,73 @@
+---
+license: apache-2.0
+tags:
+- pytorch
+- gpt2
+- molecule-compound
+pipeline_tag: text-generation
+---
+
+# molcrawl-compounds-guacamol-gpt2-small
+
+## Model Description
+
+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.
+
+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.
+
+## Datasets
+
+- **GuacaMol**: [https://github.com/BenevolentAI/guacamol](https://github.com/BenevolentAI/guacamol) (Fine-tuning dataset)
+
+- **Model Type**: gpt2
+- **Data Type**: Molecule/Compound
+- **Training Date**: 2026-04-24
+
+## Usage
+
+```python
+from transformers import AutoModelForCausalLM, AutoTokenizer
+import torch
+
+model = AutoModelForCausalLM.from_pretrained("kojima-lab/molcrawl-compounds-guacamol-gpt2-small")
+tokenizer = AutoTokenizer.from_pretrained("kojima-lab/molcrawl-compounds-guacamol-gpt2-small")
+
+# Generate SMILES string
+prompt = "CC(=O)O"
+input_ids = tokenizer.encode(prompt, return_tensors="pt")
+with torch.no_grad():
+    output_ids = model.generate(
+        input_ids,
+        max_new_tokens=50,
+        do_sample=True,
+        temperature=0.8,
+        eos_token_id=tokenizer.convert_tokens_to_ids("[SEP]"),  # [SEP] is EOS for compounds
+        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](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:
+
+```bibtex
+@misc{molcrawl_compounds_guacamol_gpt2_small,
+  title={molcrawl-compounds-guacamol-gpt2-small},
+  author={{RIKEN}},
+  year={2026},
+  publisher={{Hugging Face}},
+  url={{https://huggingface.co/kojima-lab/molcrawl-compounds-guacamol-gpt2-small}}
+}
+```