LCY02 / ABT-MPNN

An atom-bond transformer-based message passing neural network for molecular property prediction.
MIT License
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Load .npz file #1

Open Nupurjain2788 opened 1 year ago

Nupurjain2788 commented 1 year ago

Hi I am trying to run the file by "python train.py --data_path data/freesolv.csv --dataset_type regression --save_dir data_test/freesolv --bond_fast_attention --atom_attention --adjacency --adjacency_path features/freesolv/adj.npz --distance --distance_path features/freesolv/dist.npz --coulomb --coulomb_path features/freesolv/clb.npz --normalize_matrices --features_path features/freesolv/rdkit_norm.csv --split_type random --no_features_scaling --num_folds 5 --gpu 0" for reproducing results. But not able to load data , error is coming "ValueError: Cannot load file containing pickled data when allow_pickle=False" Could you please check it? Is there any version problem?

Qiddd commented 5 months ago

Pls have you solved it