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Published 20 hours ago • verified publisher icon pyg-team

Bug: Pre-trained `DimeNet++` performance on QM9

Open rusty1s opened this issue 2 years ago • 0 comments

🐛 Describe the bug

As discussed in https://github.com/pyg-team/pytorch_geometric/pull/4432, loading the pre-trained DimeNetPlusPlus model yields incorrect performance on QM9:

Target: 00, MAE: 4.85522 ± 3.42503
Target: 01, MAE: 15.25113 ± 6.21239
Target: 02, MAE: 603.06146 ± 484.24606
Target: 03, MAE: 994.61578 ± 703.35645
Target: 05, MAE: 977.33118 ± 332.41879
Target: 06, MAE: 594.56433 ± 317.66690
Target: 07, MAE: 3095.07080 ± 1889.53760

cc: @arunppsg

rusty1s avatar May 24 '22 05:05 rusty1s