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MoleculeSDE
chao1224/MoleculeSDE
MoleculeSDE is a machine learning model from chao1224. Use it for the machine learning task on the model card, and read the license before you ship it in a product.
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Public
Updated Feb 21, 2024
Repo size
2.8 GB
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1
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.pth2.8 GB · 100%
At a glance
- Access
- Public
- Created
- Feb 21, 2024
- Updated
- Feb 21, 2024
- SHA
- 732e26f3
Model card
From the Hugging Face model README
Checkpoint List
MoleculeNet 2D
- 2D: GIN
- 3D: SchNet
| Checkpoints | Tables in Manuscript | |
|---|---|---|
| VE | pretrain_MoleculeSDE/PCQM4Mv2_schnet_SDEModel2Dto3D_02_SDEModel3Dto2D_node_adj_dense/2Dto3D_1_VE_3Dto2D_1_VE_CL_EBM_node_dot_prod_1_0.1_0_1e-4_0.3_anneal_0_50 | Table 2 |
| VP | pretrain_MoleculeSDE/PCQM4Mv2_schnet_SDEModel2Dto3D_01_SDEModel3Dto2D_node_adj_dense/2Dto3D_1_VP_3Dto2D_1_VP_CL_EBM_node_dot_prod_1_0.1_0_1e-4_0_anneal_0_50 | Table 2 |
QM9-SchNet
| Checkpoints | Tables in Manuscript | |
|---|---|---|
| VE | pretrain_MoleculeSDE_generative/PCQM4Mv2_schnet_SDEModel2Dto3D_01_SDEModel3Dto2D_node_adj_dense/2Dto3D_1_VE_3Dto2D_1_VE_5e-4_0_anneal_2_50 | Table 3 |
| VP | pretrain_MoleculeSDE/PCQM4Mv2_schnet_SDEModel2Dto3D_02_SDEModel3Dto2D_node_adj_dense/2Dto3D_1_VP_3Dto2D_1_VP_CL_EBM_node_dot_prod_1_0.1_0_5e-4_0.3_anneal_0_100 | Table 3 |
MD17-SchNet
| Checkpoints | Tables in Manuscript | |
|---|---|---|
| VE | pretrain_MoleculeSDE/PCQM4Mv2_schnet_SDEModel2Dto3D_02_SDEModel3Dto2D_node_adj_dense/2Dto3D_1_VE_3Dto2D_1_VE_CL_EBM_node_dot_prod_1_0.1_0_5e-4_0_anneal_0_100 | Table 4 |
| VP | pretrain_MoleculeSDE/PCQM4Mv2_schnet_SDEModel2Dto3D_01_SDEModel3Dto2D_node_adj_dense/2Dto3D_1_VP_3Dto2D_1_VP_CL_EBM_node_dot_prod_1_0.1_0_5e-4_0_anneal_0_100 | Table 4 |
QM9-PaiNN
| Checkpoints | Tables in Manuscript | |
|---|---|---|
| VE | pretrain_MoleculeSDE/PCQM4Mv2_painn_SDEModel2Dto3D_01_SDEModel3Dto2D_node_adj_dense/2Dto3D_1_VE_3Dto2D_1_VE_CL_EBM_node_dot_prod_1_0.1_0_5e-4_0_anneal_0_100 | Table 16 |
| VP | pretrain_MoleculeSDE_generative/PCQM4Mv2_painn_SDEModel2Dto3D_02_SDEModel3Dto2D_node_adj_dense/2Dto3D_1_VP_3Dto2D_1_VP_5e-4_0_anneal_2_50 | Table 16 |
MD17-PaiNN
| Checkpoints | Tables in Manuscript | |
|---|---|---|
| VE | pretrain_MoleculeSDE/PCQM4Mv2_painn_SDEModel2Dto3D_01_SDEModel3Dto2D_node_adj_dense/2Dto3D_1_VE_3Dto2D_1_VE_CL_EBM_node_dot_prod_1_0.1_0_5e-4_0_anneal_0_100 | Table 17 |
| VP | pretrain_MoleculeSDE_generative/PCQM4Mv2_painn_SDEModel2Dto3D_02_SDEModel3Dto2D_node_adj_dense/2Dto3D_1_VP_3Dto2D_1_VP_5e-4_0_anneal_2_50 | Table 17 |
- Created
- Feb 21, 2024
- Updated
- Feb 21, 2024