chao1224
/

MoleculeSDE

Model card Files Files and versions Community

YAML Metadata Warning: empty or missing yaml metadata in repo card (https://huggingface.co/docs/hub/model-cards#model-card-metadata)

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

Downloads last month: -; Downloads are not tracked for this model. How to track

Inference API

Unable to determine this model's library. Check the docs .