Atomistic Description on QM9

Metric: MAE (lower is better)

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#	Model↕	MAE▲	Extra Data	Paper	Date↕	Code
1	Uni-Mol	0.00467	Yes	-	-	Code
2	ChemRL-GEM	0.00746	No	ChemRL-GEM: Geometry Enhanced Molecular Represen...	2021-06-11	-
3	D-MPNN	0.00814	No	Analyzing Learned Molecular Representations for ...	2019-04-02	Code
4	PretrainGNN	0.00922	No	Strategies for Pre-training Graph Neural Networks	2019-05-29	Code
5	N-GramXGB	0.00964	No	N-Gram Graph: Simple Unsupervised Representation...	2018-06-24	Code
6	GROVER (base)	0.00984	No	Self-Supervised Graph Transformer on Large-Scale...	2020-06-18	Code
7	GROVER (large)	0.00986	No	Self-Supervised Graph Transformer on Large-Scale...	2020-06-18	Code
8	N-GramRF	0.01037	No	N-Gram Graph: Simple Unsupervised Representation...	2018-06-24	Code
9	TensorNet	0.09	No	TensorNet: Cartesian Tensor Representations for ...	2023-06-10	Code
10	PAMNet	0.136	No	A Universal Framework for Accurate and Efficient...	2023-11-19	Code
11	MXMNet	0.137	No	Molecular Mechanics-Driven Graph Neural Network ...	2020-11-15	Code
12	HMGNN	0.138	No	Heterogeneous Molecular Graph Neural Networks fo...	2020-09-26	Code
13	PhysNet-ens5	0.14	No	-	-	Code
14	DeepMoleNet	0.141	No	-	-	-
15	xGPR -- Gaussian process, graph convolution kernel	0.167	No	Linear-scaling kernels for protein sequences and...	2023-02-07	Code
16	DimeNet	0.185	No	Directional Message Passing for Molecular Graphs	2020-03-06	Code
17	PhysNet	0.19	No	-	-	Code
18	MEGNet-Full	0.21	No	-	-	Code
19	SchNet-edge-update	0.242	No	Neural Message Passing with Edge Updates for Pre...	2018-06-08	Code
20	HIP-NN	0.256	No	Hierarchical modeling of molecular energies usin...	2017-09-29	-
21	MEGNet-simple	0.28	No	-	-	Code
22	ALIGNN	0.3	No	-	-	Code
23	SchNet	0.314	No	Neural Message Passing with Edge Updates for Pre...	2018-06-08	Code
24	MPNN	0.49	No	Neural Message Passing for Quantum Chemistry	2017-04-04	Code
25	HDAD+KRR	0.58	No	-	-	-

#1Uni-Mol
0.00467
MAE· Extra Data
No paperCode
#2ChemRL-GEMSOTA
0.00746
MAE· 2021-06-11
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
#3D-MPNNSOTA
0.00814
MAE· 2019-04-02
Analyzing Learned Molecular Representations for Property Prediction Code
#4PretrainGNN
0.00922
MAE· 2019-05-29
Strategies for Pre-training Graph Neural Networks Code
#5N-GramXGBSOTA
0.00964
MAE· 2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Code
#6GROVER (base)
0.00984
MAE· 2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data Code
#7GROVER (large)
0.00986
MAE· 2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data Code
#8N-GramRFSOTA
0.01037
MAE· 2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Code
#9TensorNet
0.09
MAE· 2023-06-10
TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials Code
#10PAMNet
0.136
MAE· 2023-11-19
A Universal Framework for Accurate and Efficient Geometric Deep Learning of Molecular Systems Code
#11MXMNet
0.137
MAE· 2020-11-15
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures Code
#12HMGNN
0.138
MAE· 2020-09-26
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Code
#13PhysNet-ens5
0.14
MAE
No paperCode
#14DeepMoleNet
0.141
MAE
No paper
#15xGPR -- Gaussian process, graph convolution kernel
0.167
MAE· 2023-02-07
Linear-scaling kernels for protein sequences and small molecules outperform deep learning while providing uncertainty quantitation and improved interpretability Code
#16DimeNet
0.185
MAE· 2020-03-06
Directional Message Passing for Molecular Graphs Code
#17PhysNet
0.19
MAE
No paperCode
#18MEGNet-Full
0.21
MAE
No paperCode
#19SchNet-edge-updateSOTA
0.242
MAE· 2018-06-08
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials Code
#20HIP-NNSOTA
0.256
MAE· 2017-09-29
Hierarchical modeling of molecular energies using a deep neural network
#21MEGNet-simple
0.28
MAE
No paperCode
#22ALIGNN
0.3
MAE
No paperCode
#23SchNet
0.314
MAE· 2018-06-08
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials Code
#24MPNNSOTA
0.49
MAE· 2017-04-04
Neural Message Passing for Quantum Chemistry Code
#25HDAD+KRR
0.58
MAE
No paper