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Can Large Language Models Empower Molecular Properties Prediction?

Requirements

The following pakages are required to run the code:

  • python==3.8.0

  • pytorch==1.12.1

  • cudatoolkit==11.3

  • networkx==2.5

  • rdkit==2023.3.1

  • deepchem== 2.7.1

Training and evaluation

You can directly run the program after modifying the basic hyperparameters in the script example.sh :

sh example.sh

Some code resources that we benefit from https://github.com/cedricvincentcuaz/TFGW, https://github.com/XiaoxinHe/TAPE