README.md · zjunlp/llama-molinst-molecule-7b at 6b8421146391261d8081c76b7dea974b1a712766

metadata

license: apache-2.0
tags:
  - chemistry
  - biology
  - molecule
  - instructions

This repo contains a low-rank adapter for LLaMA-7b, trained on the 🔬 molecule-oriented instructions from the 🧪 Mol-Instructions dataset.

Instructions for running it can be found at https://github.com/zjunlp/Mol-Instructions.

🔬 Tasks

Molecule description generation

Please give me some details about this molecule: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
```
The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. 
It is functionally related to an arachidonic acid and an octadecanoic acid.
```

Description-guided molecule design

Create a molecule with the structure as the one described: The molecule is a primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. It is a primary arylamine and a member of anilines.
```
[N][C][=C][C][=C][C][=C][Ring1][=Branch1]
```

Forward reaction prediction

With the provided reactants and reagents, propose a potential product: [O][=N+1][Branch1][C][O-1][C][=C][N][=C][Branch1][C][Cl][C][Branch1][C][I][=C][Ring1][Branch2].[Fe]
```
[N][C][=C][N][=C][Branch1][C][Cl][C][Branch1][C][I][=C][Ring1][Branch2]
```

Retrosynthesis

Please suggest potential reactants used in the synthesis of the provided product: [C][=C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
```
[C][=C][C][C][N].[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
```

Reagent prediction

Please provide possible reagents based on the following chemical reaction: [C][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1].[O][=C][Branch1][C][Cl][C][Cl]>>[C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Cl][C][=N][Ring1][O]
```
[C][C][C][O][C][Ring1][Branch1].[C][C][N][Branch1][Ring1][C][C][C][C].[O]
```

Property prediction

Please provide the HOMO energy value for this molecule: [C][C][O][C][C][Branch1][C][C][C][Branch1][C][C][C]
```
-0.2482
```

🚨 Limitations

The current state of the model, obtained via instruction tuning, is a preliminary demonstration. Its capacity to handle real-world, production-grade tasks remains limited.

📚 References

If you use our repository, please cite the following related paper:

@article{molinst,
  author = {Yin Fang, Xiaozhuan Liang, Ningyu Zhang, Kangwei Liu, Rui Huang, Zhuo Chen, Xiaohui Fan and Huajun Chen},
  title = {Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models},
  journal = {arXiv preprint}
  year = {2023},
}

🫱🏻‍🫲🏾 Acknowledgements

We appreciate LLaMA, Huggingface Transformers Llama, Alpaca, Alpaca-LoRA, Chatbot Service and many other related works for their open-source contributions.