Formation Energy on QM9

Metric: MAE (lower is better)

LeaderboardDataset

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Results

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#	Model↕	MAE▲	Extra Data	Paper	Date↕	Code
1	TensorNet	0.09	No	TensorNet: Cartesian Tensor Representations for ...	2023-06-10	Code
2	PAMNet	0.136	No	A Universal Framework for Accurate and Efficient...	2023-11-19	Code
3	MXMNet	0.137	No	Molecular Mechanics-Driven Graph Neural Network ...	2020-11-15	Code
4	HMGNN	0.138	No	Heterogeneous Molecular Graph Neural Networks fo...	2020-09-26	Code
5	PhysNet-ens5	0.14	No	-	-	Code
6	DeepMoleNet	0.141	No	-	-	-
7	xGPR -- Gaussian process, graph convolution kernel	0.167	No	Linear-scaling kernels for protein sequences and...	2023-02-07	Code
8	DimeNet	0.185	No	Directional Message Passing for Molecular Graphs	2020-03-06	Code
9	PhysNet	0.19	No	-	-	Code
10	MEGNet-Full	0.21	No	-	-	Code
11	SchNet-edge-update	0.242	No	Neural Message Passing with Edge Updates for Pre...	2018-06-08	Code
12	HIP-NN	0.256	No	Hierarchical modeling of molecular energies usin...	2017-09-29	-
13	MEGNet-simple	0.28	No	-	-	Code
14	ALIGNN	0.3	No	-	-	Code
15	SchNet	0.314	No	Neural Message Passing with Edge Updates for Pre...	2018-06-08	Code
16	MPNN	0.49	No	Neural Message Passing for Quantum Chemistry	2017-04-04	Code
17	HDAD+KRR	0.58	No	-	-	-

#1TensorNetSOTA
0.09
MAE· 2023-06-10
TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials Code
#2PAMNet
0.136
MAE· 2023-11-19
A Universal Framework for Accurate and Efficient Geometric Deep Learning of Molecular Systems Code
#3MXMNetSOTA
0.137
MAE· 2020-11-15
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures Code
#4HMGNNSOTA
0.138
MAE· 2020-09-26
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Code
#5PhysNet-ens5
0.14
MAE
No paperCode
#6DeepMoleNet
0.141
MAE
No paper
#7xGPR -- 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
#8DimeNetSOTA
0.185
MAE· 2020-03-06
Directional Message Passing for Molecular Graphs Code
#9PhysNet
0.19
MAE
No paperCode
#10MEGNet-Full
0.21
MAE
No paperCode
#11SchNet-edge-updateSOTA
0.242
MAE· 2018-06-08
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials Code
#12HIP-NNSOTA
0.256
MAE· 2017-09-29
Hierarchical modeling of molecular energies using a deep neural network
#13MEGNet-simple
0.28
MAE
No paperCode
#14ALIGNN
0.3
MAE
No paperCode
#15SchNet
0.314
MAE· 2018-06-08
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials Code
#16MPNNSOTA
0.49
MAE· 2017-04-04
Neural Message Passing for Quantum Chemistry Code
#17HDAD+KRR
0.58
MAE
No paper