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chao1224/MoleculeSDE

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Model Card

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