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
Equilibrium Aggregation: Encoding Sets via Optimization	Feb 25, 2022	Molecular Property PredictionProperty Prediction	—Unverified
Equivariant Graph Attention Networks for Molecular Property Prediction	Feb 20, 2022	Drug DiscoveryGraph Attention	—Unverified
Knowledge-informed Molecular Learning: A Survey on Paradigm Transfer	Feb 17, 2022	Molecular Property PredictionProperty Prediction	—Unverified
Graph-wise Common Latent Factor Extraction for Unsupervised Graph Representation Learning	Dec 16, 2021	Graph EmbeddingGraph Generation	CodeCode Available
Image-Like Graph Representations for Improved Molecular Property Prediction	Nov 20, 2021	Graph Neural NetworkMolecular Property Prediction	—Unverified
Directional Message Passing on Molecular Graphs via Synthetic Coordinates	Nov 8, 2021	Graph Neural NetworkMolecular Property Prediction	—Unverified
Edge-Level Explanations for Graph Neural Networks by Extending Explainability Methods for Convolutional Neural Networks	Nov 1, 2021	Molecular Property PredictionProperty Prediction	—Unverified
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design	Oct 10, 2021	Drug DesignGenerative Adversarial Network	—Unverified
Attentive Walk-Aggregating Graph Neural Networks	Oct 6, 2021	Molecular Property PredictionPrediction	CodeCode Available
Simple GNN Regularisation for 3D Molecular Property Prediction and Beyond	Sep 29, 2021	Initial Structure to Relaxed Energy (IS2RE), DirectMolecular Property Prediction	—Unverified
3D Pre-training improves GNNs for Molecular Property Prediction	Sep 29, 2021	Graph Neural NetworkMolecular Property Prediction	—Unverified
G^3: Representation Learning and Generation for Geometric Graphs	Sep 29, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified
Multi-task Learning with Domain Knowledge for Molecular Property Prediction	Sep 24, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified
Multilingual Molecular Representation Learning via Contrastive Pre-training	Sep 18, 2021	Contrastive LearningLanguage Modeling	—Unverified
Latent Tree Decomposition Parsers for AMR-to-Text Generation	Aug 27, 2021	AMR-to-Text GenerationClustering	—Unverified
Property-Aware Relation Networks for Few-Shot Molecular Property Prediction	Jul 16, 2021	Drug DiscoveryGraph Learning	—Unverified
Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks	Jul 13, 2021	BIG-bench Machine LearningDecision Making	—Unverified
GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation Learning	Jun 29, 2021	Molecular Property Predictionmolecular representation	CodeCode Available
On Graph Neural Network Ensembles for Large-Scale Molecular Property Prediction	Jun 29, 2021	Active LearningGraph Neural Network	CodeCode Available
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformation	Jun 14, 2021	Computational chemistryMolecular Property Prediction	CodeCode Available
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction	Jun 11, 2021	Molecular Property Predictionmolecular representation	—Unverified
MoleHD: Ultra-Low-Cost Drug Discovery using Hyperdimensional Computing	Jun 5, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified
Ranking Structured Objects with Graph Neural Networks	Apr 18, 2021	Graph RankingGraph Regression	CodeCode Available
Which Hyperparameters to Optimise? An Investigation of Evolutionary Hyperparameter Optimisation in Graph Neural Network For Molecular Property Prediction	Apr 13, 2021	Graph Neural NetworkHyperparameter Optimization	—Unverified
Molecular Representation Learning by Leveraging Chemical Information	Mar 15, 2021	Drug DesignGraph Property Prediction	—Unverified
Structure-Enhanced Meta-Learning For Few-Shot Graph Classification	Mar 5, 2021	ClassificationGeneral Classification	CodeCode Available
A Systematic Comparison Study on Hyperparameter Optimisation of Graph Neural Networks for Molecular Property Prediction	Feb 8, 2021	Hyperparameter OptimizationMolecular Property Prediction	—Unverified
GL-Disen: Global-Local disentanglement for unsupervised learning of graph-level representations	Jan 1, 2021	DisentanglementGraph Representation Learning	—Unverified
Graph Networks with Spectral Message Passing	Dec 31, 2020	Molecular Property PredictionProperty Prediction	—Unverified
Learning Invariances in Neural Networks from Training Data	Dec 1, 2020	image-classificationImage Classification	—Unverified
Directed Graph Attention Neural Network Utilizing 3D Coordinates for Molecular Property Prediction	Dec 1, 2020	Graph AttentionMolecular Property Prediction	—Unverified
Gaussian Process Molecule Property Prediction with FlowMO	Oct 2, 2020	Active LearningGaussian Processes	—Unverified
Graph Neural Network Architecture Search for Molecular Property Prediction	Aug 27, 2020	Graph Neural NetworkMolecular Property Prediction	—Unverified
A Multiscale Graph Convolutional Network Using Hierarchical Clustering	Jun 22, 2020	ClusteringMolecular Property Prediction	—Unverified
Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction	Jun 12, 2020	Drug DiscoveryFew-Shot Learning	—Unverified
Enforcing Predictive Invariance across Structured Biomedical Domains	Jun 6, 2020	Domain GeneralizationMolecular Property Prediction	—Unverified
Multi-View Graph Neural Networks for Molecular Property Prediction	May 17, 2020	Drug DiscoveryGraph Neural Network	—Unverified
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles	Mar 27, 2020	GPRMolecular Property Prediction	CodeCode Available
Neural Message Passing on High Order Paths	Feb 24, 2020	Graph Neural NetworkMolecular Property Prediction	—Unverified
Cross-modal representation alignment of molecular structure and perturbation-induced transcriptional profiles	Nov 22, 2019	Cross-Modal Information RetrievalInformation Retrieval	CodeCode Available
Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction	Oct 7, 2019	Bayesian InferenceMolecular Property Prediction	—Unverified
All SMILES Variational Autoencoder for Molecular Property Prediction and Optimization	Sep 25, 2019	AllMolecular Property Prediction	—Unverified
Site-specific graph neural network for predicting protonation energy of oxygenate molecules	Sep 18, 2019	Graph Neural NetworkMolecular Property Prediction	—Unverified
Gated Graph Recursive Neural Networks for Molecular Property Prediction	Aug 31, 2019	Drug DiscoveryMolecular Property Prediction	—Unverified
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective	Jun 25, 2019	Graph Neural NetworkGraph Regression	CodeCode Available
testRNN: Coverage-guided Testing on Recurrent Neural Networks	Jun 20, 2019	Molecular Property PredictionProperty Prediction	CodeCode Available
Path-Augmented Graph Transformer Network	May 29, 2019	Molecular Property PredictionProperty Prediction	CodeCode Available
Incidence Networks for Geometric Deep Learning	May 27, 2019	Deep LearningDrug Discovery	—Unverified
Uncertainty quantification of molecular property prediction with Bayesian neural networks	Mar 20, 2019	Molecular Property PredictionProperty Prediction	—Unverified
Uncertainty quantification of molecular property prediction using Bayesian neural network models	Nov 19, 2018	Molecular Property PredictionProperty Prediction	—Unverified

Show:10 25 50

← PrevPage 7 of 8Next →

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