Are you sure you want to delete this task? Once this task is deleted, it cannot be recovered.
Guangyu Zhou eaa51ac4dc | 3 months ago | |
---|---|---|
.. | ||
pna_trainer.py | 3 months ago | |
readme.md | 1 year ago |
The ZINC dataset from the ZINC database and the
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
paper, containing about 250,000 molecular graphs with up to 38 heavy atoms. Our experiments only load a subset of the
dataset (12,000 molecular graphs), following the Benchmarking Graph Neural Networks
paper.
Task | Dataset | Model | Metric Name | Metric Value |
---|---|---|---|---|
Graph Regression | ZINC | PNA | MAE | 0.188±0.004 |
TL_BACKEND="paddle" python pna_trainer.py --batch_size 128 --lr 0.001 --n_epoch 400
TL_BACKEND="torch" python pna_trainer.py --batch_size 128 --lr 0.001 --n_epoch 400
TL_BACKEND="tensorflow" python pna_trainer.py --batch_size 128 --lr 0.001 --n_epoch 400
Dataset | Our(pd) | Our(torch) | Our(tf) |
---|---|---|---|
ZINC | OOM | 0.186 | 0.195(±0.006) |
No Description
Python C++ Cuda Markdown Text
Dear OpenI User
Thank you for your continuous support to the Openl Qizhi Community AI Collaboration Platform. In order to protect your usage rights and ensure network security, we updated the Openl Qizhi Community AI Collaboration Platform Usage Agreement in January 2024. The updated agreement specifies that users are prohibited from using intranet penetration tools. After you click "Agree and continue", you can continue to use our services. Thank you for your cooperation and understanding.
For more agreement content, please refer to the《Openl Qizhi Community AI Collaboration Platform Usage Agreement》