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