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HyperAI超神经

Drug Discovery On Qm9

评估指标

Error ratio

评测结果

各个模型在此基准测试上的表现结果

模型名称	Error ratio	Paper Title	Repository
PaiNN	0.411	Equivariant message passing for the prediction of tensorial properties and molecular spectra
Gated Graph Sequence NN	1.36	Gated Graph Sequence Neural Networks
DimeNet++	0.410	Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules
ComENet	0.403	ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs
PAMNet	0.363	A Universal Framework for Accurate and Efficient Geometric Deep Learning of Molecular Systems
MPNNs	0.68	Neural Message Passing for Quantum Chemistry
Molecular Graph Convolutions	2.59	Molecular Graph Convolutions: Moving Beyond Fingerprints
SphereNet	0.386	Spherical Message Passing for 3D Graph Networks
DeepMoleNet	0.531	Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning	-
MXMNet	0.382	Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures
DimeNet	0.44	Directional Message Passing for Molecular Graphs

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