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 301–350 of 354 papers

Title	Date	Tasks	Status	Hype
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development	Feb 18, 2021	BIG-bench Machine LearningDrug Discovery	CodeCode Available	2
Few-Shot Graph Learning for Molecular Property Prediction	Feb 16, 2021	AttributeDrug Discovery	CodeCode Available	1
A Systematic Comparison Study on Hyperparameter Optimisation of Graph Neural Networks for Molecular Property Prediction	Feb 8, 2021	Hyperparameter OptimizationMolecular Property Prediction	—Unverified	0
GL-Disen: Global-Local disentanglement for unsupervised learning of graph-level representations	Jan 1, 2021	DisentanglementGraph Representation Learning	—Unverified	0
Graph Networks with Spectral Message Passing	Dec 31, 2020	Molecular Property PredictionProperty Prediction	—Unverified	0
Molecular machine learning with conformer ensembles	Dec 15, 2020	BIG-bench Machine LearningDeep Learning	CodeCode Available	1
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery	Dec 2, 2020	BIG-bench Machine LearningDrug Discovery	CodeCode Available	1
Directed Graph Attention Neural Network Utilizing 3D Coordinates for Molecular Property Prediction	Dec 1, 2020	Graph AttentionMolecular Property Prediction	—Unverified	0
Learning Invariances in Neural Networks from Training Data	Dec 1, 2020	image-classificationImage Classification	—Unverified	0
Bayesian Graph Neural Networks for Molecular Property Prediction	Nov 25, 2020	Molecular Property PredictionPrediction	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
TrimNet: learning molecular representation from triplet messages for biomedicine	Nov 4, 2020	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
Learning Invariances in Neural Networks	Oct 22, 2020	image-classificationImage Classification	CodeCode Available	1
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction	Oct 19, 2020	Molecular Property Predictionmolecular representation	CodeCode Available	1
Gaussian Process Molecule Property Prediction with FlowMO	Oct 2, 2020	Active LearningGaussian Processes	—Unverified	0
Graph Neural Network Architecture Search for Molecular Property Prediction	Aug 27, 2020	Graph Neural NetworkMolecular Property Prediction	—Unverified	0
Relevance of Rotationally Equivariant Convolutions for Predicting Molecular Properties	Aug 19, 2020	Molecular Property PredictionProperty Prediction	CodeCode Available	1
A community-powered search of machine learning strategy space to find NMR property prediction models	Aug 13, 2020	BIG-bench Machine LearningMolecular Property Prediction	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
A Multiscale Graph Convolutional Network Using Hierarchical Clustering	Jun 22, 2020	ClusteringMolecular Property Prediction	—Unverified	0
Self-Supervised Graph Transformer on Large-Scale Molecular Data	Jun 18, 2020	Drug DesignMolecular Property Prediction	CodeCode Available	1
Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction	Jun 12, 2020	Drug DiscoveryFew-Shot Learning	—Unverified	0
Optimal Transport Graph Neural Networks	Jun 8, 2020	Drug DiscoveryGraph Neural Network	CodeCode Available	1
Enforcing Predictive Invariance across Structured Biomedical Domains	Jun 6, 2020	Domain GeneralizationMolecular Property Prediction	—Unverified	0
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction	May 20, 2020	Drug DiscoveryExperimental Design	CodeCode Available	1
Multi-View Graph Neural Networks for Molecular Property Prediction	May 17, 2020	Drug DiscoveryGraph Neural Network	—Unverified	0
Principal Neighbourhood Aggregation for Graph Nets	Apr 12, 2020	Graph ClassificationGraph Regression	CodeCode Available	1
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles	Mar 27, 2020	GPRMolecular Property Prediction	CodeCode Available	0
AutoGluon-Tabular: Robust and Accurate AutoML for Structured Data	Mar 13, 2020	AutoMLMolecular Property Prediction	CodeCode Available	3
Neural Message Passing on High Order Paths	Feb 24, 2020	Graph Neural NetworkMolecular Property Prediction	—Unverified	0
Cross-modal representation alignment of molecular structure and perturbation-induced transcriptional profiles	Nov 22, 2019	Cross-Modal Information RetrievalInformation Retrieval	CodeCode Available	0
Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction	Oct 7, 2019	Bayesian InferenceMolecular Property Prediction	—Unverified	0
All SMILES Variational Autoencoder for Molecular Property Prediction and Optimization	Sep 25, 2019	AllMolecular Property Prediction	—Unverified	0
Site-specific graph neural network for predicting protonation energy of oxygenate molecules	Sep 18, 2019	Graph Neural NetworkMolecular Property Prediction	—Unverified	0
Gated Graph Recursive Neural Networks for Molecular Property Prediction	Aug 31, 2019	Drug DiscoveryMolecular Property Prediction	—Unverified	0
InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization	Jul 31, 2019	Graph ClassificationMolecular Property Prediction	CodeCode Available	1
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective	Jun 25, 2019	Graph Neural NetworkGraph Regression	CodeCode Available	0
testRNN: Coverage-guided Testing on Recurrent Neural Networks	Jun 20, 2019	Molecular Property PredictionProperty Prediction	CodeCode Available	0
Path-Augmented Graph Transformer Network	May 29, 2019	Molecular Property PredictionProperty Prediction	CodeCode Available	0
Strategies for Pre-training Graph Neural Networks	May 29, 2019	Graph ClassificationMolecular Property Prediction	CodeCode Available	1
Incidence Networks for Geometric Deep Learning	May 27, 2019	Deep LearningDrug Discovery	—Unverified	0
Analyzing Learned Molecular Representations for Property Prediction	Apr 2, 2019	Molecular Property Predictionmolecular representation	CodeCode Available	2
Uncertainty quantification of molecular property prediction with Bayesian neural networks	Mar 20, 2019	Molecular Property PredictionProperty Prediction	—Unverified	0
GuacaMol: Benchmarking Models for De Novo Molecular Design	Nov 22, 2018	BenchmarkingDrug Discovery	CodeCode Available	1
Uncertainty quantification of molecular property prediction using Bayesian neural network models	Nov 19, 2018	Molecular Property PredictionProperty Prediction	—Unverified	0
Independent Vector Analysis for Data Fusion Prior to Molecular Property Prediction with Machine Learning	Nov 1, 2018	BIG-bench Machine LearningDrug Discovery	CodeCode Available	0
How Powerful are Graph Neural Networks?	Oct 1, 2018	General ClassificationGraph Classification	CodeCode Available	1
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules	Jun 24, 2018	Drug DesignGraph Neural Network	CodeCode Available	0
PotentialNet for Molecular Property Prediction	Mar 12, 2018	ARCBIG-bench Machine Learning	—Unverified	0
Graph Attention Networks	Oct 30, 2017	Document ClassificationGraph Attention	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