Hi, I'm reproducing your results on ESOL dataset, but when using the default params, the test RMSE seems to be much higher than the result in your paper.
Could you provide your best parameters' setting? Below is the output logs I received.
Model saved at epoch 132
Testing...
{'dataset_root': 'chemrl_downstream_datasets/esol/', 'dataset': 'esol', 'split': 'scaffold', 'seed': 1234, 'split_seed': 1234, 'gpu': 0, 'note': 'None2', 'hid_dim_alpha': 4, 'mol_block': '_NNConv', 'e_dim': 1024, 'out_dim': 1, 'message_steps': 3, 'mol_readout': 'GlobalPool5', 'pre_norm': '_None', 'graph_norm': '_PairNorm', 'flat_norm': '_None', 'end_norm': '_None', 'pre_do': '_None()', 'graph_do': '_None()', 'flat_do': 'Dropout(0.2)', 'end_do': 'Dropout(0.2)', 'pre_act': 'RReLU', 'graph_act': 'RReLU', 'flat_act': 'RReLU', 'graph_res': 1, 'batch_size': 32, 'epochs': 999, 'loss': 'mse', 'optim': 'Adam', 'k': 6, 'lr': 0.001, 'lr_reduce_rate': 0.7, 'lr_reduce_patience': 20, 'early_stop_patience': 50, 'verbose_patience': 500}
{'testloss': 0.9559108018875122, 'valloss': 0.6927680969238281}|{'ci': 0.8770122343850612, 'mse': 0.97501713, 'rmse': 0.9874295571709956, 'r2': 0.779877562758926}|{'valci': 0.8853528843055108, 'valmse': 0.6884, 'valrmse': 0.8296987227490854, 'valr2': 0.8644862290531075}