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--- |
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license: apache-2.0 |
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tags: |
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- chemistry |
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- biology |
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- molecule |
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- instructions |
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--- |
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This repo contains a low-rank adapter for [LLaMA-7b](https://huggingface.co/decapoda-research/llama-7b-hf), trained on the 🔬 **molecule-oriented instructions** from the 🧪 [Mol-Instructions](https://huggingface.co/datasets/zjunlp/Mol-Instructions) dataset. |
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Instructions for running it can be found at https://github.com/zjunlp/Mol-Instructions. |
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<h3> 🔬 Tasks</h3> |
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<details> |
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<summary><b>Molecule description generation</b></summary> |
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- *Please give me some details about this molecule:* |
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[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] |
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``` |
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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. |
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It is functionally related to an arachidonic acid and an octadecanoic acid. |
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``` |
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</details> |
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<details> |
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<summary><b>Description-guided molecule design</b></summary> |
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- *Create a molecule with the structure as the one described:* |
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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. |
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``` |
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[N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
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``` |
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</details> |
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<details> |
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<summary><b>Forward reaction prediction</b></summary> |
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- *With the provided reactants and reagents, propose a potential product:* |
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[O][=N+1][Branch1][C][O-1][C][=C][N][=C][Branch1][C][Cl][C][Branch1][C][I][=C][Ring1][Branch2].[Fe] |
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``` |
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[N][C][=C][N][=C][Branch1][C][Cl][C][Branch1][C][I][=C][Ring1][Branch2] |
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``` |
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</details> |
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<details> |
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<summary><b>Retrosynthesis</b></summary> |
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- *Please suggest potential reactants used in the synthesis of the provided product:* |
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[C][=C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
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``` |
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[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] |
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``` |
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</details> |
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<details> |
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<summary><b>Reagent prediction</b></summary> |
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- *Please provide possible reagents based on the following chemical reaction:* |
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[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] |
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``` |
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[C][C][C][O][C][Ring1][Branch1].[C][C][N][Branch1][Ring1][C][C][C][C].[O] |
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``` |
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</details> |
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<details> |
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<summary><b>Property prediction</b></summary> |
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- *Please provide the HOMO energy value for this molecule:* |
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[C][C][O][C][C][Branch1][C][C][C][Branch1][C][C][C] |
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``` |
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-0.2482 |
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``` |
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</details> |
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<h3> 🚨 Limitations</h3> |
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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. |
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<h3> 📚 References</h3> |
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If you use our repository, please cite the following related paper: |
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``` |
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@article{molinst, |
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author = {Yin Fang, Xiaozhuan Liang, Ningyu Zhang, Kangwei Liu, Rui Huang, Zhuo Chen, Xiaohui Fan and Huajun Chen}, |
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title = {Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models}, |
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journal = {arXiv preprint} |
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year = {2023}, |
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} |
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``` |
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<h3> 🫱🏻🫲🏾 Acknowledgements</h3> |
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We appreciate [LLaMA](https://github.com/facebookresearch/llama), [Huggingface Transformers Llama](https://github.com/huggingface/transformers/tree/main/src/transformers/models/llama), [Alpaca](https://crfm.stanford.edu/2023/03/13/alpaca.html), [Alpaca-LoRA](https://github.com/tloen/alpaca-lora), [Chatbot Service](https://github.com/deep-diver/LLM-As-Chatbot) and many other related works for their open-source contributions. |
