Xian-bin Ye, Quanlong Guan, Weiqi Luo, Liangda Fang, Zhao-Rong Lai, Jun Wang, Molecular Substructure Graph Attention Network for Molecular Property Identification in Drug Discovery, Pattern Recognition (2022). doi: https://doi.org/10.1016/j.patcog.2022.108659

Info about the setting to apply before training

Remember to install CUDA 12.1 before the training. More recent versions are still not compatible with PyTorch. Rememebr to install the version of DGL compatible with CUDA 12.1.