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Formation Energy

On the QM9 dataset the numbers reported in the table are the mean absolute error in eV on the target variable U0 divided by U0's chemical accuracy, which is equal to 0.043.

Papers

Recently Added Most Hyped Most Active Needs Verification Most Verified

Showing 1–10 of 54 papers

Title	Date	Tasks	Status	Hype
Advancing Magnetic Materials Discovery -- A structure-based machine learning approach for magnetic ordering and magnetic moment prediction	Jul 2, 2025	Feature EngineeringFormation Energy	—Unverified	0
AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool Use	May 19, 2025	DenoisingFormation Energy	CodeCode Available	1
InvDesFlow-AL: Active Learning-based Workflow for Inverse Design of Functional Materials	May 14, 2025	Active LearningFormation Energy	CodeCode Available	1
MatMMFuse: Multi-Modal Fusion model for Material Property Prediction	Apr 30, 2025	Band GapFormation Energy	CodeCode Available	0
The Vendiscope: An Algorithmic Microscope For Data Collections	Feb 15, 2025	DiversityFormation Energy	—Unverified	0
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation	Jan 30, 2025	ADP PredictionBand Gap	CodeCode Available	1
SynCoTrain: A Dual Classifier PU-learning Framework for Synthesizability Prediction	Nov 18, 2024	Computational EfficiencyFormation Energy	—Unverified	0
Material Property Prediction with Element Attribute Knowledge Graphs and Multimodal Representation Learning	Nov 13, 2024	AttributeFormation Energy	—Unverified	0
Unleashing the power of novel conditional generative approaches for new materials discovery	Nov 5, 2024	Formation Energy	CodeCode Available	0
Generative Hierarchical Materials Search	Sep 10, 2024	Formation EnergyGraph Neural Network	—Unverified	0

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All datasets QM9 Materials Project JARVIS-DFT 3BPA Acetylacetone Aspirin Ethanol GeTe LiPS LiPS20 Naphthalene OQMD v1.2

Benchmark Results

#	Model	Metric	Claimed	Verified	Status
1	HDAD+KRR	MAE	0.58	—	Unverified
2	MPNN	MAE	0.49	—	Unverified
3	SchNet	MAE	0.31	—	Unverified
4	ALIGNN	MAE	0.3	—	Unverified
5	MEGNet-simple	MAE	0.28	—	Unverified
6	HIP-NN	MAE	0.26	—	Unverified
7	SchNet-edge-update	MAE	0.24	—	Unverified
8	MEGNet-Full	MAE	0.21	—	Unverified
9	PhysNet	MAE	0.19	—	Unverified
10	DimeNet	MAE	0.19	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	MT-CGCNN	MAE	41	—	Unverified
2	CGCNN	MAE	39	—	Unverified
3	SchNet	MAE	35	—	Unverified
4	SchNet	MAE	31.8	—	Unverified
5	MEGNet	MAE	28	—	Unverified
6	SchNet-edge-update	MAE	22.7	—	Unverified
7	Matformer	MAE	21.2	—	Unverified
8	PotNet	MAE	18.8	—	Unverified
9	CartNet	MAE	17.47	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	CGCNN	MAE	0.06	—	Unverified
2	SchNet	MAE	0.05	—	Unverified
3	ALIGNN	MAE	0.03	—	Unverified
4	Matformer	MAE	0.03	—	Unverified
5	PotNet	MAE	0.03	—	Unverified
6	CartNet	MAE	0.03	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BOTNet	MAE	5	—	Unverified
2	Allegro	MAE	4.13	—	Unverified
3	MACE	MAE	4	—	Unverified
4	NequIP	MAE	3.15	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BOTNet	MAE	2	—	Unverified
2	MACE	MAE	2	—	Unverified
3	NequIP	MAE	1.38	—	Unverified
4	Allegro	MAE	0.92	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Allegro	MAE	14.36	—	Unverified
2	MACE	MAE	13.79	—	Unverified
3	BOTNet	MAE	12.63	—	Unverified
4	NequIP	MAE	9.27	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	MACE	MAE	209.96	—	Unverified
2	BOTNet	MAE	203.83	—	Unverified
3	Allegro	MAE	6.94	—	Unverified
4	NequIP	MAE	4.99	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BOTNet	MAE	3,034	—	Unverified
2	MACE	MAE	2,670	—	Unverified
3	NequIP	MAE	1,780.95	—	Unverified
4	Allegro	MAE	1,009.4	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	NequIP	MAE	165.43	—	Unverified
2	Allegro	MAE	31.75	—	Unverified
3	MACE	MAE	30	—	Unverified
4	BOTNet	MAE	28	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Allegro	MAE	33.17	—	Unverified
2	NequIP	MAE	26.8	—	Unverified
3	BOTNet	MAE	24.59	—	Unverified
4	MACE	MAE	14.05	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BOTNet	MAE	182.55	—	Unverified
2	MACE	MAE	161.74	—	Unverified
3	Allegro	MAE	5.82	—	Unverified
4	NequIP	MAE	2.66	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	CGNN-128	MAE	35.7	—	Unverified
2	CGNN-160	MAE	35.1	—	Unverified
3	CGNN-192	MAE	34.6	—	Unverified
4	CGNN Ensemble	MAE	30.5	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	MACE	MAE	165.29	—	Unverified
2	BOTNet	MAE	153.06	—	Unverified
3	Allegro	MAE	8.59	—	Unverified
4	NequIP	MAE	6.29	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	SchNet	MAE	0.31	—	Unverified
2	CGNN Trio Ensemble	MAE	0.04	—	Unverified
3	CGNN Full Ensemble	MAE	0.03	—	Unverified