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
Homomorphism Counts as Structural Encodings for Graph Learning	Oct 24, 2024	Graph LearningMolecular Property Prediction	CodeCode Available	0
Publishing Neural Networks in Drug Discovery Might Compromise Training Data Privacy	Oct 22, 2024	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
Explaining Graph Neural Networks with Large Language Models: A Counterfactual Perspective for Molecular Property Prediction	Oct 19, 2024	counterfactualCounterfactual Explanation	CodeCode Available	0
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of Interpretability	Oct 16, 2024	Drug DiscoveryGraph Neural Network	CodeCode Available	1
Large-Scale Knowledge Integration for Enhanced Molecular Property Prediction	Oct 15, 2024	Drug DiscoveryMolecular Property Prediction	CodeCode Available	0
KA-GNN: Kolmogorov-Arnold Graph Neural Networks for Molecular Property Prediction	Oct 15, 2024	Drug DiscoveryGraph Attention	—Unverified	0
UniGEM: A Unified Approach to Generation and Property Prediction for Molecules	Oct 14, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified	0
TapWeight: Reweighting Pretraining Objectives for Task-Adaptive Pretraining	Oct 13, 2024	Molecular Property PredictionNatural Language Understanding	—Unverified	0
WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State Conformation Prediction	Oct 13, 2024	Computational EfficiencyMolecular Docking	—Unverified	0
Unveiling Molecular Secrets: An LLM-Augmented Linear Model for Explainable and Calibratable Molecular Property Prediction	Oct 11, 2024	CPUDimensionality Reduction	CodeCode Available	0
Scalable Multi-Task Transfer Learning for Molecular Property Prediction	Oct 1, 2024	Molecular Property PredictionPrediction	—Unverified	0
Task Addition in Multi-Task Learning by Geometrical Alignment	Sep 25, 2024	Molecular Property PredictionMulti-Task Learning	—Unverified	0
Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries	Sep 24, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified	0
Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure	Sep 23, 2024	Activity PredictionDrug Discovery	—Unverified	0
Smirk: An Atomically Complete Tokenizer for Molecular Foundation Models	Sep 19, 2024	DiversityMolecular Property Prediction	—Unverified	0
Regression with Large Language Models for Materials and Molecular Property Prediction	Sep 9, 2024	Language ModelingLanguage Modelling	—Unverified	0
CrysAtom: Distributed Representation of Atoms for Crystal Property Prediction	Sep 7, 2024	Formation EnergyGraph Neural Network	—Unverified	0
Leveraging Chemistry Foundation Models to Facilitate Structure Focused Retrieval Augmented Generation in Multi-Agent Workflows for Catalyst and Materials Design	Aug 21, 2024	Cross-Modal RetrievalInformation Retrieval	—Unverified	0
Molecular Graph Representation Learning Integrating Large Language Models with Domain-specific Small Models	Aug 19, 2024	DescriptiveDrug Discovery	CodeCode Available	0
Advancements in Molecular Property Prediction: A Survey of Single and Multimodal Approaches	Aug 18, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified	0
SMILES-Mamba: Chemical Mamba Foundation Models for Drug ADMET Prediction	Aug 11, 2024	Drug DiscoveryMamba	—Unverified	0
Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs	Aug 8, 2024	Graph Neural NetworkMolecular Property Prediction	—Unverified	0
GNN-SKAN: Harnessing the Power of SwallowKAN to Advance Molecular Representation Learning with GNNs	Aug 2, 2024	Computational EfficiencyDrug Design	—Unverified	0
Distribution Learning for Molecular Regression	Jul 30, 2024	Mixture-of-ExpertsMolecular Property Prediction	—Unverified	0
A Bayesian Flow Network Framework for Chemistry Tasks	Jul 28, 2024	DiversityLanguage Modeling	CodeCode Available	1
Graph Residual based Method for Molecular Property Prediction	Jul 27, 2024	Graph Neural NetworkMolecular Property Prediction	—Unverified	0
Scikit-fingerprints: easy and efficient computation of molecular fingerprints in Python	Jul 18, 2024	Molecular Property PredictionProperty Prediction	CodeCode Available	3
Improved Uncertainty Estimation of Graph Neural Network Potentials Using Engineered Latent Space Distances	Jul 15, 2024	Graph Neural NetworkMolecular Property Prediction	—Unverified	0
Pre-training with Fractional Denoising to Enhance Molecular Property Prediction	Jul 14, 2024	DenoisingDrug Discovery	—Unverified	0
Token-Mol 1.0: Tokenized drug design with large language model	Jul 10, 2024	Drug DesignDrug Discovery	—Unverified	0
MolTRES: Improving Chemical Language Representation Learning for Molecular Property Prediction	Jul 9, 2024	Molecular Property PredictionProperty Prediction	—Unverified	0
^2DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials	Jun 20, 2024	Drug DiscoveryMolecular Property Prediction	CodeCode Available	3
Global Human-guided Counterfactual Explanations for Molecular Properties via Reinforcement Learning	Jun 19, 2024	counterfactualCounterfactual Explanation	CodeCode Available	0
MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular Property Prediction	Jun 18, 2024	Drug DiscoveryGraph Neural Network	CodeCode Available	1
Learning Molecular Representation in a Cell	Jun 17, 2024	Molecular Property Predictionmolecular representation	CodeCode Available	1
Learning Multi-view Molecular Representations with Structured and Unstructured Knowledge	Jun 14, 2024	Knowledge GraphsMolecular Property Prediction	CodeCode Available	0
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis	Jun 13, 2024	Drug DiscoveryMolecular Property Prediction	CodeCode Available	0
3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling	Jun 9, 2024	Molecular Property PredictionMolecule Captioning	CodeCode Available	1
Scaffold Splits Overestimate Virtual Screening Performance	Jun 2, 2024	BenchmarkingClustering	—Unverified	0
Sheaf HyperNetworks for Personalized Federated Learning	May 31, 2024	Federated LearningMolecular Property Prediction	—Unverified	0
Ensemble Model With Bert,Roberta and Xlnet For Molecular property prediction	May 30, 2024	Ensemble LearningMolecular Property Prediction	—Unverified	0
Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models	May 25, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified	0
E(n) Equivariant Topological Neural Networks	May 24, 2024	Inductive BiasMolecular Property Prediction	CodeCode Available	1
Knowledge-enhanced Relation Graph and Task Sampling for Few-shot Molecular Property Prediction	May 24, 2024	Meta-LearningMolecular Property Prediction	CodeCode Available	0
GLaD: Synergizing Molecular Graphs and Language Descriptors for Enhanced Power Conversion Efficiency Prediction in Organic Photovoltaic Devices	May 23, 2024	Decision MakingEfficient Exploration	—Unverified	0
Hybrid Quantum Graph Neural Network for Molecular Property Prediction	May 8, 2024	Graph Neural NetworkMolecular Property Prediction	—Unverified	0
Data-Efficient Molecular Generation with Hierarchical Textual Inversion	May 5, 2024	Drug DiscoveryImage Generation	CodeCode Available	0
Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction	May 4, 2024	Drug DiscoveryGraph Neural Network	CodeCode Available	1
CACTUS: Chemistry Agent Connecting Tool-Usage to Science	May 2, 2024	Molecular Property PredictionPrompt Engineering	CodeCode Available	1
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	0

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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	PretrainGNN	ROC-AUC	78.1	—	Unverified
6	ChemRL-GEM	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