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 251–300 of 354 papers

Title	Date	Tasks	Status
Why Deep Models Often cannot Beat Non-deep Counterparts on Molecular Property Prediction?	Jun 30, 2023	Drug DiscoveryMolecular Property Prediction	—Unverified
Accelerating Molecular Graph Neural Networks via Knowledge Distillation	Jun 26, 2023	Data AugmentationKnowledge Distillation	—Unverified
Tanimoto Random Features for Scalable Molecular Machine Learning	Jun 26, 2023	Molecular Property PredictionProperty Prediction	CodeCode Available
Molecular geometric deep learning	Jun 22, 2023	Deep LearningMolecular Property Prediction	CodeCode Available
Beyond Chemical Language: A Multimodal Approach to Enhance Molecular Property Prediction	Jun 22, 2023	feature selectionLanguage Modeling	—Unverified
Self-supervised Learning and Graph Classification under Heterophily	Jun 14, 2023	ClassificationGraph Classification	—Unverified
MUBen: Benchmarking the Uncertainty of Molecular Representation Models	Jun 14, 2023	BenchmarkingDrug Discovery	CodeCode Available
MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning	Jun 13, 2023	DiversityDrug Discovery	—Unverified
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations	Jun 2, 2023	Contrastive LearningKnowledge Graphs	—Unverified
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning	May 22, 2023	Molecular Property Predictionmolecular representation	—Unverified
MolXPT: Wrapping Molecules with Text for Generative Pre-training	May 18, 2023	Language ModelingLanguage Modelling	CodeCode Available
Knowledge graph-enhanced molecular contrastive learning with functional prompt	May 4, 2023	Contrastive LearningDrug Design	—Unverified
MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction	May 3, 2023	Drug DiscoveryMolecular Property Prediction	—Unverified
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations	Mar 27, 2023	Molecular DockingMolecular Property Prediction	—Unverified
Molecular Property Prediction by Semantic-invariant Contrastive Learning	Mar 13, 2023	Contrastive LearningDrug Design	—Unverified
Deep Learning Methods for Small Molecule Drug Discovery: A Survey	Mar 1, 2023	Deep LearningDrug Discovery	—Unverified
GCI: A (G)raph (C)oncept (I)nterpretation Framework	Feb 9, 2023	Explainable Artificial Intelligence (XAI)Molecular Property Prediction	CodeCode Available
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property Prediction	Feb 4, 2023	Few-Shot LearningMolecular Docking	CodeCode Available
MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning	Dec 20, 2022	Molecular Property Predictionmolecular representation	—Unverified
An open unified deep graph learning framework for discovering drug leads	Dec 6, 2022	BenchmarkingDrug Discovery	CodeCode Available
Coordinating Cross-modal Distillation for Molecular Property Prediction	Nov 30, 2022	Graph RegressionGraph Representation Learning	—Unverified
Invariance-Aware Randomized Smoothing Certificates	Nov 25, 2022	Molecular Property PredictionProperty Prediction	—Unverified
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry	Nov 25, 2022	Graph Neural NetworkMolecular Property Prediction	—Unverified
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular Representation	Nov 25, 2022	Drug DiscoveryMolecular Property Prediction	CodeCode Available
Supervised Pretraining for Molecular Force Fields and Properties Prediction	Nov 23, 2022	Molecular Property PredictionPrediction	—Unverified
An ensemble of VisNet, Transformer-M, and pretraining models for molecular property prediction in OGB Large-Scale Challenge @ NeurIPS 2022	Nov 23, 2022	Graph Neural NetworkGraph Regression	—Unverified
Isotropic Gaussian Processes on Finite Spaces of Graphs	Nov 3, 2022	Gaussian ProcessesMolecular Property Prediction	CodeCode Available
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning	Nov 3, 2022	Contrastive LearningMolecular Property Prediction	—Unverified
Multimodal Model with Text and Drug Embeddings for Adverse Drug Reaction Classification	Oct 21, 2022	ClassificationMolecular Property Prediction	CodeCode Available
Structure-based drug design with geometric deep learning	Oct 19, 2022	Deep LearningDrug Design	—Unverified
PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction	Oct 18, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified
Substructure-Atom Cross Attention for Molecular Representation Learning	Oct 15, 2022	Drug DiscoveryGraph Neural Network	—Unverified
ProGReST: Prototypical Graph Regression Soft Trees for Molecular Property Prediction	Oct 7, 2022	Graph RegressionMolecular Property Prediction	CodeCode Available
Improving Molecular Pretraining with Complementary Featurizations	Sep 29, 2022	Computational chemistryDrug Discovery	CodeCode Available
Graph Neural Networks for Molecules	Sep 12, 2022	Molecular Property PredictionProperty Prediction	—Unverified
Uni-Mol: A Universal 3D Molecular Representation Learning Framework	Sep 8, 2022	3D geometry3D Geometry Prediction	CodeCode Available
Grouping-matrix based Graph Pooling with Adaptive Number of Clusters	Sep 7, 2022	Binary ClassificationMolecular Property Prediction	—Unverified
Identifying the kind behind SMILES—anatomical therapeutic chemical classification using structure-only representations	Aug 26, 2022	Drug ATC ClassificationMolecular Property Prediction	CodeCode Available
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body Interactions	Aug 11, 2022	Computational chemistryDrug Discovery	CodeCode Available
Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction	Jul 27, 2022	Molecular Property PredictionProperty Prediction	—Unverified
Graph neural networks for the prediction of molecular structure-property relationships	Jul 25, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified
Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction	Jul 6, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified
3D Graph Contrastive Learning for Molecular Property Prediction	May 31, 2022	Contrastive LearningMolecular Property Prediction	—Unverified
Triangular Contrastive Learning on Molecular Graphs	May 26, 2022	Contrastive LearningData Augmentation	—Unverified
Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction	May 23, 2022	Active LearningDrug Discovery	—Unverified
FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction	May 8, 2022	Deep LearningMolecular Property Prediction	—Unverified
Attention-wise masked graph contrastive learning for predicting molecular property	May 2, 2022	Contrastive LearningGraph Attention	—Unverified
Graph Anisotropic Diffusion	Apr 30, 2022	Molecular Property PredictionProperty Prediction	CodeCode Available
Infusing Linguistic Knowledge of SMILES into Chemical Language Models	Apr 20, 2022	Molecular Property PredictionProperty Prediction	—Unverified
A photonic chip-based machine learning approach for the prediction of molecular properties	Mar 3, 2022	BIG-bench Machine LearningComputational chemistry	—Unverified

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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