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 201–250 of 354 papers

Title	Date	Tasks	Status
Scaffold Splits Overestimate Virtual Screening Performance	Jun 2, 2024	BenchmarkingClustering	—Unverified
Sheaf HyperNetworks for Personalized Federated Learning	May 31, 2024	Federated LearningMolecular Property Prediction	—Unverified
Ensemble Model With Bert,Roberta and Xlnet For Molecular property prediction	May 30, 2024	Ensemble LearningMolecular Property Prediction	—Unverified
Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models	May 25, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
Knowledge-enhanced Relation Graph and Task Sampling for Few-shot Molecular Property Prediction	May 24, 2024	Meta-LearningMolecular Property Prediction	CodeCode Available
GLaD: Synergizing Molecular Graphs and Language Descriptors for Enhanced Power Conversion Efficiency Prediction in Organic Photovoltaic Devices	May 23, 2024	Decision MakingEfficient Exploration	—Unverified
Hybrid Quantum Graph Neural Network for Molecular Property Prediction	May 8, 2024	Graph Neural NetworkMolecular Property Prediction	—Unverified
Data-Efficient Molecular Generation with Hierarchical Textual Inversion	May 5, 2024	Drug DiscoveryImage Generation	CodeCode Available
The Role of Model Architecture and Scale in Predicting Molecular Properties: Insights from Fine-Tuning RoBERTa, BART, and LLaMA	May 2, 2024	BenchmarkingDrug Discovery	CodeCode Available
ApisTox: a new benchmark dataset for the classification of small molecules toxicity on honey bees	Apr 24, 2024	BenchmarkingMolecular Property Prediction	CodeCode Available
Transformers for molecular property prediction: Lessons learned from the past five years	Apr 5, 2024	Drug DiscoveryMolecular Property Prediction	CodeCode Available
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints	Mar 10, 2024	Molecular Property PredictionProperty Prediction	—Unverified
BBA: Bi-Modal Behavioral Alignment for Reasoning with Large Vision-Language Models	Feb 21, 2024	Geometry Problem SolvingMolecular Property Prediction	—Unverified
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning	Feb 20, 2024	DenoisingDrug Discovery	—Unverified
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey	Feb 11, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
Diverse Explanations From Data-Driven and Domain-Driven Perspectives in the Physical Sciences	Feb 1, 2024	DiversityExplainable artificial intelligence	CodeCode Available
Graph Multi-Similarity Learning for Molecular Property Prediction	Jan 31, 2024	AttributeContrastive Learning	—Unverified
MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker Joints	Jan 30, 2024	Contrastive LearningMolecular Property Prediction	CodeCode Available
Enhancing Molecular Property Prediction with Auxiliary Learning and Task-Specific Adaptation	Jan 29, 2024	Auxiliary LearningMolecular Property Prediction	CodeCode Available
TwinBooster: Synergising Large Language Models with Barlow Twins and Gradient Boosting for Enhanced Molecular Property Prediction	Jan 9, 2024	Drug DiscoveryLanguage Modeling	CodeCode Available
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction	Dec 29, 2023	Deep LearningDrug Discovery	—Unverified
AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy	Dec 28, 2023	AttributeMolecular Property Prediction	—Unverified
Molecular Property Prediction Based on Graph Structure Learning	Dec 28, 2023	Drug DiscoveryGraph Neural Network	—Unverified
Pre-training of Molecular GNNs via Conditional Boltzmann Generator	Dec 20, 2023	Molecular Property PredictionProperty Prediction	—Unverified
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction	Dec 12, 2023	Active LearningDrug Discovery	—Unverified
Enhancing Molecular Property Prediction via Mixture of Collaborative Experts	Dec 6, 2023	Decision MakingDiversity	CodeCode Available
Provable Adversarial Robustness for Group Equivariant Tasks: Graphs, Point Clouds, Molecules, and More	Dec 5, 2023	Adversarial RobustnessMolecular Property Prediction	—Unverified
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures	Nov 28, 2023	Drug DiscoveryGraph Neural Network	—Unverified
Multiparameter Persistent Homology for Molecular Property Prediction	Nov 17, 2023	Molecular Property PredictionPrediction	—Unverified
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning	Nov 11, 2023	Contrastive LearningDrug Discovery	CodeCode Available
Identifying Semantic Component for Robust Molecular Property Prediction	Nov 8, 2023	Molecular Property PredictionPrediction	CodeCode Available
Sliced Denoising: A Physics-Informed Molecular Pre-Training Method	Nov 3, 2023	DenoisingDrug Discovery	—Unverified
Sliceformer: Make Multi-head Attention as Simple as Sorting in Discriminative Tasks	Oct 26, 2023	image-classificationImage Classification	CodeCode Available
Unsupervised Learning of Molecular Embeddings for Enhanced Clustering and Emergent Properties for Chemical Compounds	Oct 25, 2023	Molecular Property PredictionProperty Prediction	—Unverified
BioAct-Het: A Heterogeneous Siamese Neural Network for Bioactivity Prediction Using Novel Bioactivity Representatio	Oct 15, 2023	Drug DiscoveryMeta-Learning	CodeCode Available
In-Context Learning for Few-Shot Molecular Property Prediction	Oct 13, 2023	Few-Shot LearningIn-Context Learning	—Unverified
Atom-Motif Contrastive Transformer for Molecular Property Prediction	Oct 11, 2023	Molecular Property PredictionPrediction	—Unverified
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry	Oct 8, 2023	3D geometryComputational chemistry	—Unverified
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property Prediction	Oct 1, 2023	Few-Shot LearningGraph Neural Network	CodeCode Available
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information	Sep 28, 2023	Contrastive LearningMolecular Property Prediction	—Unverified
GPT-MolBERTa: GPT Molecular Features Language Model for molecular property prediction	Sep 20, 2023	Language ModelingLanguage Modelling	—Unverified
3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation	Sep 8, 2023	DenoisingKnowledge Distillation	—Unverified
Motif-aware Attribute Masking for Molecular Graph Pre-training	Sep 8, 2023	AttributeDecoder	CodeCode Available
Geometry-aware Line Graph Transformer Pre-training for Molecular Property Prediction	Sep 1, 2023	3D geometryMolecular Property Prediction	—Unverified
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction	Aug 25, 2023	Drug DiscoveryMolecular Property Prediction	—Unverified
On Data Imbalance in Molecular Property Prediction with Pre-training	Aug 17, 2023	Molecular Property PredictionProperty Prediction	—Unverified
Is Self-Supervised Pretraining Good for Extrapolation in Molecular Property Prediction?	Aug 16, 2023	Molecular Property PredictionProperty Prediction	—Unverified
Rotation-Invariant Random Features Provide a Strong Baseline for Machine Learning on 3D Point Clouds	Jul 27, 2023	3D Shape ClassificationInductive Bias	CodeCode Available
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations	Jul 25, 2023	Drug DesignGraph Embedding	—Unverified
Variational Autoencoding Molecular Graphs with Denoising Diffusion Probabilistic Model	Jul 2, 2023	DenoisingDrug Discovery	—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