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 1–25 of 145 papers

Title	Date	Tasks	Status	Hype
Benchmarking Graphormer on Large-Scale Molecular Modeling Datasets	Mar 9, 2022	BenchmarkingGraph Regression	CodeCode Available	4
Molecular Fingerprints Are Strong Models for Peptide Function Prediction	Jan 29, 2025	Graph ClassificationGraph Regression	CodeCode Available	3
Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+	Mar 16, 2023	BenchmarkingGraph Regression	CodeCode Available	3
GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks	Apr 24, 2025	Atomic ForcesComputational Efficiency	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
KAGNNs: Kolmogorov-Arnold Networks meet Graph Learning	Jun 26, 2024	Graph ClassificationGraph Learning	CodeCode Available	2
An end-to-end attention-based approach for learning on graphs	Feb 16, 2024	Graph ClassificationGraph Regression	CodeCode Available	2
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers	Feb 7, 2024	Drug DiscoveryGraph Learning	CodeCode Available	2
One Transformer Can Understand Both 2D & 3D Molecular Data	Oct 4, 2022	Graph Regressionmolecular representation	CodeCode Available	2
Recipe for a General, Powerful, Scalable Graph Transformer	May 25, 2022	Graph ClassificationGraph Property Prediction	CodeCode Available	2
Do Transformers Really Perform Bad for Graph Representation?	Jun 9, 2021	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
Improving the Effective Receptive Field of Message-Passing Neural Networks	May 29, 2025	Graph ClassificationGraph Regression	CodeCode Available	1
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck	Feb 20, 2025	Graph ClassificationGraph Neural Network	CodeCode Available	1
Learning Efficient Positional Encodings with Graph Neural Networks	Feb 3, 2025	Graph RegressionGraph Representation Learning	CodeCode Available	1
Beyond Message Passing: Neural Graph Pattern Machine	Jan 30, 2025	Graph ClassificationGraph Learning	CodeCode Available	1
A Comprehensive Graph Pooling Benchmark: Effectiveness, Robustness and Generalizability	Jun 13, 2024	Graph ClassificationGraph Regression	CodeCode Available	1
PANDA: Expanded Width-Aware Message Passing Beyond Rewiring	Jun 6, 2024	Graph ClassificationGraph Neural Network	CodeCode Available	1
Learning Long Range Dependencies on Graphs via Random Walks	Jun 5, 2024	Graph ClassificationGraph Property Prediction	CodeCode Available	1
Spatio-Spectral Graph Neural Networks	May 29, 2024	GPUGraph Classification	CodeCode Available	1
Graph neural networks with configuration cross-attention for tensor compilers	May 26, 2024	Graph Property PredictionGraph Regression	CodeCode Available	1
CKGConv: General Graph Convolution with Continuous Kernels	Apr 21, 2024	Graph ClassificationGraph Learning	CodeCode Available	1
Topology-Informed Graph Transformer	Feb 3, 2024	Graph ClassificationGraph Regression	CodeCode Available	1
Graph Convolutions Enrich the Self-Attention in Transformers!	Dec 7, 2023	Clone Detection	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-E-PE	MAE	0.21	—	Unverified
10	GatedGCN-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	Random Forest	AUC@80%Train	0.71	—	Unverified
3	Logistic Regression	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