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zjunlp / llama2-molinst-molecule-7b
Model's Last Updated: March 03 2024
Introduction of llama2-molinst-molecule-7b
Model Details of llama2-molinst-molecule-7b
This repo contains a low-rank adapter for LLaMA2-7b-chat , 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 .
Please refer to our paper for more details.
🔬 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
📝 Demo
As illustrated in our repository , we provide an example to perform generation.
>> python generate.py \
--CLI True \
--protein False\
--load_8bit \
--base_model $BASE_MODEL_PATH \
--lora_weights $FINETUNED_MODEL_PATH \
Please download
Llama-2-7b-chat
to obtain the pre-training weights of LlamA-2-7b-chat, refine the
--base_model
to point towards the location where the model weights are saved.
For model fine-tuned on
molecule-oriented
instructions, set
$FINETUNED_MODEL_PATH
to
'zjunlp/llama2-molinst-molecule-7b'
.
🚨 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:@inproceedings{fang2023mol,
author = {Yin Fang and
Xiaozhuan Liang and
Ningyu Zhang and
Kangwei Liu and
Rui Huang and
Zhuo Chen and
Xiaohui Fan and
Huajun Chen},
title = {Mol-Instructions: {A} Large-Scale Biomolecular Instruction Dataset
for Large Language Models},
booktitle = {{ICLR}},
publisher = {OpenReview.net},
year = {2024},
url = {https://openreview.net/pdf?id=Tlsdsb6l9n}
}
🫱🏻🫲🏾 Acknowledgements
We appreciate LLaMA-2 , LLaMA , Huggingface Transformers Llama , Alpaca , Alpaca-LoRA , Chatbot Service and many other related works for their open-source contributions.
Runs of zjunlp llama2-molinst-molecule-7b on huggingface.co
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