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README_checkpoints.md

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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