Text Generation
Transformers
Safetensors
English
qwen2
chemistry
molecule-optimization
agentic-rl
grpo
conversational
text-generation-inference
Instructions to use little1d/MolOptAgent-3B with libraries, inference providers, notebooks, and local apps. Follow these links to get started.
- Libraries
- Transformers
How to use little1d/MolOptAgent-3B with Transformers:
# Use a pipeline as a high-level helper from transformers import pipeline pipe = pipeline("text-generation", model="little1d/MolOptAgent-3B") messages = [ {"role": "user", "content": "Who are you?"}, ] pipe(messages)# Load model directly from transformers import AutoTokenizer, AutoModelForCausalLM tokenizer = AutoTokenizer.from_pretrained("little1d/MolOptAgent-3B") model = AutoModelForCausalLM.from_pretrained("little1d/MolOptAgent-3B", device_map="auto") messages = [ {"role": "user", "content": "Who are you?"}, ] inputs = tokenizer.apply_chat_template( messages, add_generation_prompt=True, tokenize=True, return_dict=True, return_tensors="pt", ).to(model.device) outputs = model.generate(**inputs, max_new_tokens=40) print(tokenizer.decode(outputs[0][inputs["input_ids"].shape[-1]:])) - Notebooks
- Google Colab
- Kaggle
- Local Apps Settings
- vLLM
How to use little1d/MolOptAgent-3B with vLLM:
Install from pip and serve model
# Install vLLM from pip: pip install vllm # Start the vLLM server: vllm serve "little1d/MolOptAgent-3B" # Call the server using curl (OpenAI-compatible API): curl -X POST "http://localhost:8000/v1/chat/completions" \ -H "Content-Type: application/json" \ --data '{ "model": "little1d/MolOptAgent-3B", "messages": [ { "role": "user", "content": "What is the capital of France?" } ] }'Use Docker
docker model run hf.co/little1d/MolOptAgent-3B
- SGLang
How to use little1d/MolOptAgent-3B with SGLang:
Install from pip and serve model
# Install SGLang from pip: pip install sglang # Start the SGLang server: python3 -m sglang.launch_server \ --model-path "little1d/MolOptAgent-3B" \ --host 0.0.0.0 \ --port 30000 # Call the server using curl (OpenAI-compatible API): curl -X POST "http://localhost:30000/v1/chat/completions" \ -H "Content-Type: application/json" \ --data '{ "model": "little1d/MolOptAgent-3B", "messages": [ { "role": "user", "content": "What is the capital of France?" } ] }'Use Docker images
docker run --gpus all \ --shm-size 32g \ -p 30000:30000 \ -v ~/.cache/huggingface:/root/.cache/huggingface \ --env "HF_TOKEN=<secret>" \ --ipc=host \ lmsysorg/sglang:latest \ python3 -m sglang.launch_server \ --model-path "little1d/MolOptAgent-3B" \ --host 0.0.0.0 \ --port 30000 # Call the server using curl (OpenAI-compatible API): curl -X POST "http://localhost:30000/v1/chat/completions" \ -H "Content-Type: application/json" \ --data '{ "model": "little1d/MolOptAgent-3B", "messages": [ { "role": "user", "content": "What is the capital of France?" } ] }' - Docker Model Runner
How to use little1d/MolOptAgent-3B with Docker Model Runner:
docker model run hf.co/little1d/MolOptAgent-3B
| language: | |
| - en | |
| library_name: transformers | |
| tags: | |
| - chemistry | |
| - molecule-optimization | |
| - agentic-rl | |
| - grpo | |
| license: apache-2.0 | |
| datasets: | |
| - little1d/mol_opt_data | |
| base_model: | |
| - little1d/MolEditAgent-3B | |
| # MolOptAgent-{3B/7B} | |
| **MolOptAgent** is the Stage-2 model of the **MolAct** framework, continued training from MolEditAgent using **Agentic Reinforcement Learning (GRPO)**. | |
| ### Key Features | |
| - **Objective:** Optimized for multi-step molecular property optimization (e.g., LogP, Solubility, QED, Bioactivity). | |
| - **Zero-Tolerance for Errors:** Guided by real-time tool feedback, it minimizes "Chemical Hallucinations" and ensures nearly 100% molecular validity. | |
| - **Performance:** Outperforms strong reasoning models like Claude-3.7 and DeepSeek-R1 in complex property-guided editing tasks. | |
| ### Links | |
| - **GitHub Repository:** [https://github.com/little1d/MolAct](https://github.com/little1d/MolAct) | |
| - **ArXiv** [https://arxiv.org/abs/2512.20135](https://arxiv.org/abs/2512.20135) | |
| If you use MolAct in your research, please cite: | |
| ```bibtex | |
| @article{molact2025, | |
| title={MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization}, | |
| author={Zhuo Yang and Yeyun Chen and Jiaqing Xie and Ben Gao and Shuaike Shen and Wanhao Liu and Liujia Yang and Beilun Wang and Tianfan Fu and Yuqiang Li}, | |
| year={2025}, | |
| eprint={2512.20135}, | |
| archivePrefix={arXiv}, | |
| primaryClass={cs.AI}, | |
| url={https://arxiv.org/abs/2512.20135} | |
| } | |
| ``` |