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Molecular Property Prediction 벤치마크

Molecular Property Prediction on ToxCast

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ROC-AUC

65.3 68.53 71.75 74.97 78.2 2019-04 2026-09 D-MPNN — 65.5 (2019-04-02) D-MPNN — 65.5 (2019-04-02) PretrainGNN — 65.7 (2019-05-29) PretrainGNN — 65.7 (2019-05-29) GROVER (base) — 65.4 (2020-06-18) GROVER (large) — 65.3 (2020-06-18) GROVER (base) — 65.4 (2020-06-18) GROVER (large) — 65.3 (2020-06-18) ChemRL-GEM — 69.2 (2021-06-11) ChemRL-GEM — 69.2 (2021-06-11) Uni-Mol — 69.6 (2022-09-08) Uni-Mol — 69.6 (2022-09-08) DumplingGNN — 78.2 (2024-09-23) DumplingGNN — 78.2 (2024-09-23) S-CGIB — 70.95 (2025-02-20) S-CGIB — 70.95 (2025-02-20) D-MPNN — 65.5 (2019-04-02) PretrainGNN — 65.7 (2019-05-29) ChemRL-GEM — 69.2 (2021-06-11) Uni-Mol — 69.6 (2022-09-08) DumplingGNN — 78.2 (2024-09-23)
RankModel ROC-AUC PaperCodeYear
1 DumplingGNN 78.2 Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure 2024
2 S-CGIB 70.95±0.27 Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck NSLab-CUK/S-CGIB 2025
3 Uni-Mol 69.6 Uni-Mol: A Universal 3D Molecular Representation Learning Framework dptech-corp/Uni-Mol 2022
4 ChemRL-GEM 69.2 ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction 2021
5 PretrainGNN 65.7 Strategies for Pre-training Graph Neural Networks snap-stanford/pretrain-gnns · snap-stanford/pretrain-gnns · gnn4dr/DRKG · +8 2019
6 D-MPNN 65.5 Analyzing Learned Molecular Representations for Property Prediction swansonk14/chemprop · jbr-ai-labs/lipophilicity-prediction · anonymous20201002/chemprop · +1 2019
7 GROVER (base) 65.4 Self-Supervised Graph Transformer on Large-Scale Molecular Data deepchem/deepchem · tencent-ailab/grover · dengjianyuan/respite_mpp 2020
8 GROVER (large) 65.3 Self-Supervised Graph Transformer on Large-Scale Molecular Data deepchem/deepchem · tencent-ailab/grover · dengjianyuan/respite_mpp 2020
9 DumplingGNN 78.2 Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure 2024
10 S-CGIB 70.95±0.27 Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck NSLab-CUK/S-CGIB 2025
11 Uni-Mol 69.6 Uni-Mol: A Universal 3D Molecular Representation Learning Framework dptech-corp/Uni-Mol 2022
12 ChemRL-GEM 69.2 ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction 2021
13 PretrainGNN 65.7 Strategies for Pre-training Graph Neural Networks snap-stanford/pretrain-gnns · snap-stanford/pretrain-gnns · gnn4dr/DRKG · +8 2019
14 D-MPNN 65.5 Analyzing Learned Molecular Representations for Property Prediction swansonk14/chemprop · jbr-ai-labs/lipophilicity-prediction · anonymous20201002/chemprop · +1 2019
15 GROVER (base) 65.4 Self-Supervised Graph Transformer on Large-Scale Molecular Data deepchem/deepchem · tencent-ailab/grover · dengjianyuan/respite_mpp 2020
16 GROVER (large) 65.3 Self-Supervised Graph Transformer on Large-Scale Molecular Data deepchem/deepchem · tencent-ailab/grover · dengjianyuan/respite_mpp 2020
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