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 |