Molecular Property Prediction

Molecular property prediction is the task of predicting the properties of a molecule from its structure.

Papers

Recently Added Most Hyped Most Active Needs Verification Most Verified

Showing 51–100 of 354 papers

Title	Date	Tasks	Status	Hype
An adaptive graph learning method for automated molecular interactions and properties predictions	Jun 23, 2022	Drug DiscoveryGraph Learning	CodeCode Available	1
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights	Dec 21, 2024	Drug DesignMamba	CodeCode Available	1
HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention	Aug 30, 2022	Drug DesignDrug Discovery	CodeCode Available	1
Implicit Convolutional Kernels for Steerable CNNs	Dec 12, 2022	Molecular Property PredictionPoint Cloud Classification	CodeCode Available	1
Accurate ADMET Prediction with XGBoost	Apr 15, 2022	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
Can Large Language Models Empower Molecular Property Prediction?	Jul 14, 2023	Molecular Property PredictionPrediction	CodeCode Available	1
A new perspective on building efficient and expressive 3D equivariant graph neural networks	Apr 7, 2023	Graph Property PredictionMolecular Property Prediction	CodeCode Available	1
ChemBERTa-2: Fine-Tuning for Molecule’s HIV Replication Inhibition Prediction	Sep 15, 2023	Molecular Property Prediction	CodeCode Available	1
ChemBERTa-2: Towards Chemical Foundation Models	Sep 5, 2022	Molecular Property PredictionSelf-Supervised Learning	CodeCode Available	1
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction	Oct 19, 2020	Molecular Property Predictionmolecular representation	CodeCode Available	1
ChemLLM: A Chemical Large Language Model	Feb 10, 2024	Language ModelingLanguage Modelling	CodeCode Available	1
Predicting small molecules solubilities on endpoint devices using deep ensemble neural networks	Jul 11, 2023	Computational EfficiencyMolecular Property Prediction	CodeCode Available	1
Learning Invariances in Neural Networks	Oct 22, 2020	image-classificationImage Classification	CodeCode Available	1
Molecular Contrastive Learning of Representations via Graph Neural Networks	Feb 19, 2021	BIG-bench Machine LearningContrastive Learning	CodeCode Available	1
GuacaMol: Benchmarking Models for De Novo Molecular Design	Nov 22, 2018	BenchmarkingDrug Discovery	CodeCode Available	1
ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property Prediction	Jul 7, 2020	Active LearningGraph Neural Network	CodeCode Available	1
Heterogenous Ensemble of Models for Molecular Property Prediction	Nov 20, 2022	Molecular Property PredictionPrediction	CodeCode Available	1
GRPE: Relative Positional Encoding for Graph Transformer	Jan 30, 2022	Graph ClassificationGraph Regression	CodeCode Available	1
3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling	Jun 9, 2024	Molecular Property PredictionMolecule Captioning	CodeCode Available	1
Graph Attention Networks	Oct 30, 2017	Document ClassificationGraph Attention	CodeCode Available	1
Graph Self-supervised Learning with Accurate Discrepancy Learning	Feb 7, 2022	Contrastive LearningLink Prediction	CodeCode Available	1
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction	Sep 4, 2023	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
Artificial Intelligence in Drug Discovery: Applications and Techniques	Jun 9, 2021	Drug DesignDrug Discovery	CodeCode Available	1
Graph Sampling-based Meta-Learning for Molecular Property Prediction	Jun 29, 2023	Graph SamplingMeta-Learning	CodeCode Available	1
Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction	May 4, 2024	Drug DiscoveryGraph Neural Network	CodeCode Available	1
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science	Jun 27, 2021	Deep LearningMolecular Property Prediction	CodeCode Available	1
Assigning Confidence to Molecular Property Prediction	Feb 23, 2021	Drug DesignMolecular Docking	CodeCode Available	1
Self-Supervised Graph Transformer on Large-Scale Molecular Data	Jun 18, 2020	Drug DesignMolecular Property Prediction	CodeCode Available	1
Discovering and Explaining the Representation Bottleneck of Graph Neural Networks from Multi-order Interactions	May 15, 2022	graph constructionGraph Learning	CodeCode Available	1
Few-Shot Graph Learning for Molecular Property Prediction	Feb 16, 2021	AttributeDrug Discovery	CodeCode Available	1
How Attentive are Graph Attention Networks?	May 30, 2021	Graph AttentionGraph Classification	CodeCode Available	1
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties	Jun 17, 2021	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
Generative Pre-Training from Molecules	Sep 16, 2021	Feature EngineeringGeneral Knowledge	CodeCode Available	1
Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction	Nov 23, 2020	Molecular Property PredictionProperty Prediction	CodeCode Available	1
DropGNN: Random Dropouts Increase the Expressiveness of Graph Neural Networks	Nov 11, 2021	Graph ClassificationGraph Regression	CodeCode Available	1
InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization	Jul 31, 2019	Graph ClassificationMolecular Property Prediction	CodeCode Available	1
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction	Sep 24, 2021	Contrastive LearningData Augmentation	CodeCode Available	1
Dual-view Molecule Pre-training	Jun 17, 2021	Molecular Property PredictionProperty Prediction	CodeCode Available	1
Learning Topology-Specific Experts for Molecular Property Prediction	Feb 27, 2023	Molecular Property PredictionPrediction	CodeCode Available	1
Learning to Split for Automatic Bias Detection	Apr 28, 2022	Bias Detectionimage-classification	CodeCode Available	1
GPS++: An Optimised Hybrid MPNN/Transformer for Molecular Property Prediction	Nov 18, 2022	DenoisingMolecular Property Prediction	CodeCode Available	1
E(n) Equivariant Topological Neural Networks	May 24, 2024	Inductive BiasMolecular Property Prediction	CodeCode Available	1
Can Large Language Models Understand Molecules?	Jan 5, 2024	Drug DiscoveryLanguage Modelling	CodeCode Available	1
Fast Quantum Property Prediction via Deeper 2D and 3D Graph Networks	Jun 16, 2021	Graph Neural NetworkMolecular Property Prediction	CodeCode Available	1
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language	Sep 12, 2022	Contrastive LearningCross-Modal Retrieval	CodeCode Available	1
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of Interpretability	Oct 16, 2024	Drug DiscoveryGraph Neural Network	CodeCode Available	1
FunQG: Molecular Representation Learning Via Quotient Graphs	Jul 18, 2022	Molecular Property Predictionmolecular representation	CodeCode Available	1
Bayesian Graph Neural Networks for Molecular Property Prediction	Nov 25, 2020	Molecular Property PredictionPrediction	CodeCode Available	1
A Bayesian Flow Network Framework for Chemistry Tasks	Jul 28, 2024	DiversityLanguage Modeling	CodeCode Available	1
Fine-Tuning Graph Neural Networks via Graph Topology induced Optimal Transport	Mar 20, 2022	Graph ClassificationGraph Learning	CodeCode Available	1

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All datasets BBBP BACE SIDER Tox21 clintox Lipophilicity FreeSolv HIV dataset ESOL QM7 QM8 QM9

Benchmark Results

#	Model	Metric	Claimed	Verified	Status
1	DumplingGNN	ROC-AUC	96.4	—	Unverified
2	ChemBFN	ROC-AUC	95.74	—	Unverified
3	MTL-BERT	ROC-AUC	93	—	Unverified
4	XGBoost	ROC-AUC	90.5	—	Unverified
5	SELFormer	ROC-AUC	90.2	—	Unverified
6	STL-BERT	ROC-AUC	89.6	—	Unverified
7	Cano-BERT	ROC-AUC	89.2	—	Unverified
8	AttrMasking	ROC-AUC	89.2	—	Unverified
9	AttentiveFP	ROC-AUC	85.5	—	Unverified
10	Deep-CBN	ROC-AUC	75.8	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	MolXPT	ROC-AUC	88.4	—	Unverified
2	Uni-Mol	ROC-AUC	85.7	—	Unverified
3	ChemRL-GEM	ROC-AUC	85.6	—	Unverified
4	PretrainGNN	ROC-AUC	84.5	—	Unverified
5	SMA	ROC-AUC	84.3	—	Unverified
6	Deep-CBN	ROC-AUC	83.6	—	Unverified
7	SPMM	ROC-AUC	83	—	Unverified
8	GROVER (base)	ROC-AUC	82.6	—	Unverified
9	GROVER (large)	ROC-AUC	81	—	Unverified
10	D-MPNN	ROC-AUC	80.9	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BioAct-Het	ROC-AUC	91.11	—	Unverified
2	Deep-CBN	ROC-AUC	78.2	—	Unverified
3	MolXPT	ROC-AUC	71.7	—	Unverified
4	IterRefLSTM	ROC-AUC	70.4	—	Unverified
5	ChemRL-GEM	ROC-AUC	67.2	—	Unverified
6	N-GramRF	ROC-AUC	66.8	—	Unverified
7	Uni-Mol	ROC-AUC	65.9	—	Unverified
8	N-GramXGB	ROC-AUC	65.5	—	Unverified
9	GROVER (large)	ROC-AUC	65.4	—	Unverified
10	GROVER (base)	ROC-AUC	64.8	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Deep-CBN	ROC-AUC	92.4	—	Unverified
2	BioAct-Het	ROC-AUC	89.8	—	Unverified
3	IterRefLSTM	ROC-AUC	83	—	Unverified
4	Uni-Mol	ROC-AUC	79.6	—	Unverified
5	ChemRL-GEM	ROC-AUC	78.1	—	Unverified
6	PretrainGNN	ROC-AUC	78.1	—	Unverified
7	Autogluon	ROC-AUC	77.84	—	Unverified
8	MolXPT	ROC-AUC	77.1	—	Unverified
9	D-MPNN	ROC-AUC	75.9	—	Unverified
10	N-GramXGB	ROC-AUC	75.8	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Deep-CBN	ROC-AUC	99.2	—	Unverified
2	ChemBFN	ROC-AUC	99.18	—	Unverified
3	Uni-Mol	ROC-AUC	91.9	—	Unverified
4	SPMM	ROC-AUC	91	—	Unverified
5	D-MPNN	ROC-AUC	90.6	—	Unverified
6	ChemRL-GEM	ROC-AUC	90.1	—	Unverified
7	N-GramXGB	ROC-AUC	87.5	—	Unverified
8	GAL 120B	ROC-AUC	82.6	—	Unverified
9	GAL 30B	ROC-AUC	82.2	—	Unverified
10	GROVER (base)	ROC-AUC	81.2	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	N-GramXGB	RMSE	2.07	—	Unverified
2	GROVER (large)	RMSE	0.82	—	Unverified
3	GROVER (base)	RMSE	0.82	—	Unverified
4	N-GramRF	RMSE	0.81	—	Unverified
5	ChemBERTa-2 (MTR-77M)	RMSE	0.8	—	Unverified
6	ChemBFN	RMSE	0.75	—	Unverified
7	PretrainGNN	RMSE	0.74	—	Unverified
8	SPMM	RMSE	0.71	—	Unverified
9	D-MPNN	RMSE	0.68	—	Unverified
10	ChemRL-GEM	RMSE	0.66	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	N-GramXGB	RMSE	5.06	—	Unverified
2	PretrainGNN	RMSE	2.76	—	Unverified
3	N-GramRF	RMSE	2.69	—	Unverified
4	GROVER (large)	RMSE	2.27	—	Unverified
5	GROVER (base)	RMSE	2.18	—	Unverified
6	D-MPNN	RMSE	2.08	—	Unverified
7	ChemRL-GEM	RMSE	1.88	—	Unverified
8	SPMM	RMSE	1.86	—	Unverified
9	Uni-Mol	RMSE	1.62	—	Unverified
10	ChemBFN	RMSE	1.42	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	DVMP	AUC	0.81	—	Unverified
2	Uni-Mol	AUC	0.81	—	Unverified
3	ChemBFN	AUC	0.79	—	Unverified
4	ChemBERTa-2 Fine-tuned	AUC	0.79	—	Unverified
5	SMA	AUC	0.79	—	Unverified
6	MolXPT	AUC	0.78	—	Unverified
7	GAL 30B	AUC	0.76	—	Unverified
8	GAL 120B	AUC	0.75	—	Unverified
9	GAL 1.3B	AUC	0.72	—	Unverified
10	GAL 6.7B	AUC	0.72	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	D-MPNN	RMSE	1.05	—	Unverified
2	XGBoost	RMSE	0.99	—	Unverified
3	ChemBERTa-2 (MTR-77M)	RMSE	0.89	—	Unverified
4	ChemBFN	RMSE	0.88	—	Unverified
5	SPMM	RMSE	0.81	—	Unverified
6	ChemRL-GEM	RMSE	0.8	—	Unverified
7	Uni-Mol	RMSE	0.79	—	Unverified
8	SMA	RMSE	0.62	—	Unverified
9	MPNN	RMSE	0.58	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	PretrainGNN	MAE	113.2	—	Unverified
2	D-MPNN	MAE	103.5	—	Unverified
3	GROVER (base)	MAE	94.5	—	Unverified
4	N-GramRF	MAE	92.8	—	Unverified
5	GROVER (large)	MAE	92	—	Unverified
6	N-GramXGB	MAE	81.9	—	Unverified
7	ChemRL-GEM	MAE	58.9	—	Unverified
8	Uni-Mol	MAE	41.8	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	N-GramRF	MAE	0.02	—	Unverified
2	GROVER (large)	MAE	0.02	—	Unverified
3	GROVER (base)	MAE	0.02	—	Unverified
4	N-GramXGB	MAE	0.02	—	Unverified
5	PretrainGNN	MAE	0.02	—	Unverified
6	D-MPNN	MAE	0.02	—	Unverified
7	ChemRL-GEM	MAE	0.02	—	Unverified
8	Uni-Mol	MAE	0.02	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	N-GramRF	MAE	0.01	—	Unverified
2	GROVER (large)	MAE	0.01	—	Unverified
3	GROVER (base)	MAE	0.01	—	Unverified
4	N-GramXGB	MAE	0.01	—	Unverified
5	PretrainGNN	MAE	0.01	—	Unverified
6	D-MPNN	MAE	0.01	—	Unverified
7	ChemRL-GEM	MAE	0.01	—	Unverified
8	Uni-Mol	MAE	0	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	DumplingGNN	ROC-AUC	78.2	—	Unverified
2	Uni-Mol	ROC-AUC	69.6	—	Unverified
3	ChemRL-GEM	ROC-AUC	69.2	—	Unverified
4	PretrainGNN	ROC-AUC	65.7	—	Unverified
5	D-MPNN	ROC-AUC	65.5	—	Unverified
6	GROVER (base)	ROC-AUC	65.4	—	Unverified
7	GROVER (large)	ROC-AUC	65.3	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	AUC	0.77	—	Unverified
2	GAL 30B	AUC	0.69	—	Unverified
3	GAL 6.7B	AUC	0.64	—	Unverified
4	GAL 1.3B	AUC	0.62	—	Unverified
5	GAL 125M	AUC	0.58	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Deep-CBN	ROC-AUC	99.8	—	Unverified
2	Uni-Mol	ROC-AUC	82.1	—	Unverified
3	BioAct-Het	ROC-AUC	69.47	—	Unverified
4	IterRefLSTM	ROC-AUC	67	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Deep-CBN	ROC-AUC	97.3	—	Unverified
2	Uni-Mol	ROC-AUC	80.8	—	Unverified
3	ChemBFN	ROC-AUC	79.37	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	ChemBERTa-2 (MTR-77M)	RMSE	48.52	—	Unverified
2	SPMM	RMSE	44.75	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	DumplingGNN	ROC-AUC	88.87	—	Unverified
2	Uni-Mol	ROC-AUC	88.5	—	Unverified