Graph Regression

The regression task is similar to graph classification but using different loss function and performance metric.

Papers

Recently Added Most Hyped Most Active Needs Verification Most Verified

Showing 1–50 of 145 papers

Title	Date	Tasks	Status	Hype
Benchmarking Graphormer on Large-Scale Molecular Modeling Datasets	Mar 9, 2022	BenchmarkingGraph Regression	CodeCode Available	4
Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+	Mar 16, 2023	BenchmarkingGraph Regression	CodeCode Available	3
Molecular Fingerprints Are Strong Models for Peptide Function Prediction	Jan 29, 2025	Graph ClassificationGraph Regression	CodeCode Available	3
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers	Feb 7, 2024	Drug DiscoveryGraph Learning	CodeCode Available	2
KAGNNs: Kolmogorov-Arnold Networks meet Graph Learning	Jun 26, 2024	Graph ClassificationGraph Learning	CodeCode Available	2
GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks	Apr 24, 2025	Atomic ForcesComputational Efficiency	CodeCode Available	2
Do Transformers Really Perform Bad for Graph Representation?	Jun 9, 2021	Graph ClassificationGraph Property Prediction	CodeCode Available	2
An end-to-end attention-based approach for learning on graphs	Feb 16, 2024	Graph ClassificationGraph Regression	CodeCode Available	2
Recipe for a General, Powerful, Scalable Graph Transformer	May 25, 2022	Graph ClassificationGraph Property Prediction	CodeCode Available	2
Graph Neural Networks in TensorFlow and Keras with Spektral	Jun 22, 2020	Deep LearningGeneral Classification	CodeCode Available	2
Benchmarking Graph Neural Networks	Mar 2, 2020	BenchmarkingGraph Classification	CodeCode Available	2
One Transformer Can Understand Both 2D & 3D Molecular Data	Oct 4, 2022	Graph Regressionmolecular representation	CodeCode Available	2
Unlocking the Potential of Classic GNNs for Graph-level Tasks: Simple Architectures Meet Excellence	Feb 13, 2025	Graph ClassificationGraph Property Prediction	CodeCode Available	2
Automatic Relation-aware Graph Network Proliferation	May 31, 2022	Graph ClassificationGraph Learning	CodeCode Available	1
Graph neural networks with configuration cross-attention for tensor compilers	May 26, 2024	Graph Property PredictionGraph Regression	CodeCode Available	1
MEGAN: Multi-Explanation Graph Attention Network	Nov 23, 2022	Explainable artificial intelligenceGraph Attention	CodeCode Available	1
Long Range Graph Benchmark	Jun 16, 2022	BenchmarkingGraph Classification	CodeCode Available	1
Graph-level Representation Learning with Joint-Embedding Predictive Architectures	Sep 27, 2023	Contrastive LearningData Augmentation	CodeCode Available	1
A Comprehensive Graph Pooling Benchmark: Effectiveness, Robustness and Generalizability	Jun 13, 2024	Graph ClassificationGraph Regression	CodeCode Available	1
Learning Long Range Dependencies on Graphs via Random Walks	Jun 5, 2024	Graph ClassificationGraph Property Prediction	CodeCode Available	1
Inductive Representation Learning on Large Graphs	Jun 7, 2017	Graph ClassificationGraph Regression	CodeCode Available	1
Graph Convolutions Enrich the Self-Attention in Transformers!	Dec 7, 2023	Clone Detection	CodeCode Available	1
Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting	Jun 16, 2020	Graph ClassificationGraph Neural Network	CodeCode Available	1
Graph Neural Networks with Learnable Structural and Positional Representations	Oct 15, 2021	Graph RegressionKnowledge Graphs	CodeCode Available	1
A physics-informed neural network for wind turbine main bearing fatigue	May 5, 2020	Graph RegressionGraph-to-Sequence	CodeCode Available	1
Learning Probabilistic Symmetrization for Architecture Agnostic Equivariance	Jun 5, 2023	Graph ClassificationGraph Regression	CodeCode Available	1
DeSCo: Towards Generalizable and Scalable Deep Subgraph Counting	Aug 16, 2023	Graph Neural NetworkGraph Regression	CodeCode Available	1
A Generalization of Transformer Networks to Graphs	Dec 17, 2020	Graph RegressionInductive Bias	CodeCode Available	1
Directional Graph Networks	Oct 6, 2020	Data AugmentationGraph Classification	CodeCode Available	1
Graph Inductive Biases in Transformers without Message Passing	May 27, 2023	Graph ClassificationGraph Regression	CodeCode Available	1
Graph Attention Networks	Oct 30, 2017	Document ClassificationGraph Attention	CodeCode Available	1
How Attentive are Graph Attention Networks?	May 30, 2021	Graph AttentionGraph Classification	CodeCode Available	1
Learning Efficient Positional Encodings with Graph Neural Networks	Feb 3, 2025	Graph RegressionGraph Representation Learning	CodeCode Available	1
Exphormer: Sparse Transformers for Graphs	Mar 10, 2023	Graph ClassificationGraph Learning	CodeCode Available	1
TREE-G: Decision Trees Contesting Graph Neural Networks	Jul 6, 2022	Graph ClassificationGraph Learning	CodeCode Available	1
Graph Propagation Transformer for Graph Representation Learning	May 19, 2023	Graph LearningGraph Property Prediction	CodeCode Available	1
Building powerful and equivariant graph neural networks with structural message-passing	Jun 26, 2020	Graph RegressionInductive Bias	CodeCode Available	1
GRPE: Relative Positional Encoding for Graph Transformer	Jan 30, 2022	Graph ClassificationGraph Regression	CodeCode Available	1
Factorizable Graph Convolutional Networks	Oct 12, 2020	Graph ClassificationGraph Regression	CodeCode Available	1
CIN++: Enhancing Topological Message Passing	Jun 6, 2023	Graph ClassificationGraph Regression	CodeCode Available	1
Fleet Prognosis with Physics-informed Recurrent Neural Networks	Jan 16, 2019	Graph RegressionGraph-to-Sequence	CodeCode Available	1
CKGConv: General Graph Convolution with Continuous Kernels	Apr 21, 2024	Graph ClassificationGraph Learning	CodeCode Available	1
Graph Rationalization with Environment-based Augmentations	Jun 6, 2022	Graph RegressionProperty Prediction	CodeCode Available	1
How Powerful are Graph Neural Networks?	Oct 1, 2018	General ClassificationGraph Classification	CodeCode Available	1
A New Perspective on the Effects of Spectrum in Graph Neural Networks	Dec 14, 2021	Graph ClassificationGraph Property Prediction	CodeCode Available	1
Improving the Effective Receptive Field of Message-Passing Neural Networks	May 29, 2025	Graph ClassificationGraph Regression	CodeCode Available	1
Multilevel Graph Matching Networks for Deep Graph Similarity Learning	Jul 8, 2020	Graph ClassificationGraph Matching	CodeCode Available	1
Global Self-Attention as a Replacement for Graph Convolution	Aug 7, 2021	Edge ClassificationGraph Classification	CodeCode Available	1
A Generalization of ViT/MLP-Mixer to Graphs	Dec 27, 2022	Graph ClassificationGraph Regression	CodeCode Available	1
DropGNN: Random Dropouts Increase the Expressiveness of Graph Neural Networks	Nov 11, 2021	Graph ClassificationGraph Regression	CodeCode Available	1

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All datasets ZINC-500k ZINC PCQM4Mv2-LSC Lipophilicity PCQM4M-LSC Peptides-struct ZINC 100k Tox21 ZINC-full ESOL QM9 QM9: del e

Benchmark Results

#	Model	Metric	Claimed	Verified	Status
1	CKGCN	MAE	5.9	—	Unverified
2	GIN	MAE	0.53	—	Unverified
3	GraphSage	MAE	0.4	—	Unverified
4	RingGNN	MAE	0.35	—	Unverified
5	3WLGNN	MAE	0.3	—	Unverified
6	MoNet	MAE	0.29	—	Unverified
7	GatedGCN	MAE	0.28	—	Unverified
8	MPNN (max)	MAE	0.25	—	Unverified
9	GatedGCN-PE	MAE	0.21	—	Unverified
10	GatedGCN-E-PE	MAE	0.21	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Graph-JEPA	MAE	0.43	—	Unverified
2	FactorGCN	MAE	0.37	—	Unverified
3	ChebNet	MAE	0.36	—	Unverified
4	BoP	MAE	0.3	—	Unverified
5	MMA	MAE	0.16	—	Unverified
6	PNA	MAE	0.14	—	Unverified
7	CRaWl	MAE	0.1	—	Unverified
8	PIN	MAE	0.1	—	Unverified
9	CIN-small	MAE	0.09	—	Unverified
10	CIN++-small	MAE	0.09	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	MLP-Fingerprint	Validation MAE	0.18	—	Unverified
2	GCN	Validation MAE	0.14	—	Unverified
3	GIN	Validation MAE	0.12	—	Unverified
4	TokenGT	Validation MAE	0.09	—	Unverified
5	EGT+SSA	Validation MAE	0.09	—	Unverified
6	GRPE-Large	Validation MAE	0.09	—	Unverified
7	EGT+SSA+Self-ensemble	Validation MAE	0.09	—	Unverified
8	Graphormer	Validation MAE	0.09	—	Unverified
9	Graphormer + GFSA	Validation MAE	0.09	—	Unverified
10	GRIT	Validation MAE	0.09	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Random Forests	RMSE@80%Train	1.16	—	Unverified
2	Logistic Regression	RMSE@80%Train	1.15	—	Unverified
3	SGC	RMSE	1	—	Unverified
4	AGNN	RMSE	0.96	—	Unverified
5	GAT	RMSE	0.95	—	Unverified
6	CensNet	RMSE@80%Train	0.93	—	Unverified
7	ARMA	RMSE	0.89	—	Unverified
8	RF	RMSE	0.88	—	Unverified
9	XGBoost	RMSE	0.8	—	Unverified
10	MPNN	RMSE	0.72	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	MLP-fingerprint	Test MAE	20.68	—	Unverified
2	GCN	Test MAE	18.38	—	Unverified
3	GIN	Test MAE	16.78	—	Unverified
4	GCN-Virtual	Test MAE	15.79	—	Unverified
5	GIN-virtual	Test MAE	14.87	—	Unverified
6	Graphormer	Test MAE	13.28	—	Unverified
7	Higher-Order Transformer	Validation MAE	0.13	—	Unverified
8	EGT	Validation MAE	0.12	—	Unverified
9	Graphormer + GFSA	Validation MAE	0.12	—	Unverified
10	GPTrans-L	Validation MAE	0.12	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	EIGENFORMER	MAE	0.26	—	Unverified
2	ViT-PS	MAE	0.26	—	Unverified
3	CIN++-500k	MAE	0.25	—	Unverified
4	BoP	MAE	0.25	—	Unverified
5	TIGT	MAE	0.25	—	Unverified
6	CKGCN	MAE	0.25	—	Unverified
7	RDKit + LightGBM	MAE	0.25	—	Unverified
8	TT + LightGBM	MAE	0.24	—	Unverified
9	ECFP + LightGBM	MAE	0.24	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GAT	MAE	0.46	—	Unverified
2	MoNet	MAE	0.41	—	Unverified
3	GatedGCN	MAE	0.36	—	Unverified
4	MPNN	MAE	0.29	—	Unverified
5	EGT	MAE	0.14	—	Unverified
6	ARGNP	MAE	0.14	—	Unverified
7	GSN	MAE	0.12	—	Unverified
8	CIN-small	MAE	0.09	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	CensNet	AUC@80%Train	0.78	—	Unverified
2	Logistic Regression	AUC@80%Train	0.71	—	Unverified
3	Random Forest	AUC@80%Train	0.71	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GRIT	Test MAE	0.02	—	Unverified
2	TIGT	Test MAE	0.01	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	ProtoW-dot	RMSE	0.59	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	FIT-GNN	Inference Time (ms)	0	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	FIT-GNN	MAE	0.88	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	FIT-GNN	MAE	0.84	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	FIT-GNN	MAE	0.63	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	FIT-GNN	MAE	0.82	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	FIT-GNN	Inference Time (ms)	0	—	Unverified