ML Research Wiki / Benchmarks / Drug Discovery / QM9

QM9

Drug Discovery Benchmark

Performance Over Time

📊 Showing 10 results | 📏 Metric: Error ratio

Top Performing Models

Rank Model Paper Error ratio Date Code
1 Molecular Graph Convolutions Molecular Graph Convolutions: Moving Beyond Fingerprints 2.59 2016-03-02 📦 VEK239/StructGNN-lipophilicity 📦 susanzhang233/mollykill_2.0
2 Gated Graph Sequence NN Gated Graph Sequence Neural Networks 1.36 2015-11-17 📦 dmlc/dgl 📦 Microsoft/gated-graph-neural-network-samples 📦 chingyaoc/ggnn.pytorch
3 MPNNs Neural Message Passing for Quantum Chemistry 0.68 2017-04-04 📦 Microsoft/gated-graph-neural-network-samples 📦 cts198859/deeprl_network 📦 cts198859/deeprl_dist
4 DimeNet Directional Message Passing for Molecular Graphs 0.44 2020-03-06 📦 dmlc/dgl 📦 klicperajo/dimenet 📦 intellabs/matsciml 📦 akirasosa/pytorch-dimenet
5 PaiNN Equivariant message passing for the prediction of tensorial properties and molecular spectra 0.41 2021-02-05 📦 learningmatter-mit/NeuralForceField 📦 gerkone/painn-jax
6 DimeNet++ Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules 0.41 2020-11-28 📦 dmlc/dgl 📦 klicperajo/dimenet 📦 txie-93/cdvae
7 ComENet ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs 0.40 2022-06-17 📦 divelab/DIG
8 SphereNet Spherical Message Passing for 3D Graph Networks 0.39 2021-02-09 📦 divelab/DIG
9 MXMNet Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures 0.38 2020-11-15 📦 zetayue/MXMNet 📦 smiles724/protmd 📦 Lin-Group-at-UMass/FBGNN-MBE
10 PAMNet A Universal Framework for Accurate and Efficient Geometric Deep Learning of Molecular Systems 0.36 2023-11-19 📦 XieResearchGroup/Physics-aware-Multiplex-GNN

All Papers (10)

VEK239/StructGNN-lipophilicity susanzhang233/mollykill_2.0

Gated Graph Sequence Neural Networks

2015
Gated Graph Sequence NN
dmlc/dgl Microsoft/gated-graph-neural-network-samples
Microsoft/gated-graph-neural-network-samples cts198859/deeprl_network
dmlc/dgl klicperajo/dimenet
learningmatter-mit/NeuralForceField gerkone/painn-jax
dmlc/dgl klicperajo/dimenet
divelab/DIG
divelab/DIG
zetayue/MXMNet smiles724/protmd Lin-Group-at-UMass/FBGNN-MBE
XieResearchGroup/Physics-aware-Multiplex-GNN