Drug Discovery

Drug discovery is the task of applying machine learning to discover new candidate drugs.

( Image credit: A Turing Test for Molecular Generators )

Papers

Recently Added Most Hyped Most Active Needs Verification Most Verified

Showing 901–950 of 1337 papers

Title	Date	Tasks	Status
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design	Mar 28, 2022	3D geometryBIG-bench Machine Learning	—Unverified
MolGraph-xLSTM: A graph-based dual-level xLSTM framework with multi-head mixture-of-experts for enhanced molecular representation and interpretability	Jan 30, 2025	Drug DiscoveryMixture-of-Experts	—Unverified
MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction	May 3, 2023	Drug DiscoveryMolecular Property Prediction	—Unverified
Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model	Feb 19, 2025	Drug DiscoveryGeneral Knowledge	—Unverified
A Survey on Explainability of Graph Neural Networks	Jun 2, 2023	Drug DiscoveryRecommendation Systems	—Unverified
MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning	May 15, 2025	Drug DiscoveryInformativeness	—Unverified
A Survey of Trustworthy Federated Learning with Perspectives on Security, Robustness, and Privacy	Feb 21, 2023	Drug DiscoveryFederated Learning	—Unverified
Morphological Profiling for Drug Discovery in the Era of Deep Learning	Dec 13, 2023	Cell SegmentationDeep Learning	—Unverified
A Survey for Large Language Models in Biomedicine	Aug 29, 2024	DiagnosticDrug Discovery	—Unverified
A Surrogate-Assisted Extended Generative Adversarial Network for Parameter Optimization in Free-Form Metasurface Design	Oct 18, 2023	Drug DiscoveryForm	—Unverified
Towards understanding retrosynthesis by energy-based models	Dec 1, 2021	Drug DiscoveryRetrosynthesis	—Unverified
MuCoS: Efficient Drug-Target Prediction through Multi-Context-Aware Sampling	Feb 25, 2025	Drug DiscoveryPrediction	—Unverified
MUDiff: Unified Diffusion for Complete Molecule Generation	Apr 28, 2023	3D geometryDrug Discovery	—Unverified
Multibody molecular docking on a quantum annealer	Oct 20, 2022	Drug DiscoveryMolecular Docking	—Unverified
Multilevel classification framework for breast cancer cell selection and its integration with advanced disease models	Feb 21, 2025	Drug DiscoveryExperimental Design	—Unverified
Multidimensional Uncertainty Quantification for Deep Neural Networks	Apr 20, 2023	Decision MakingDrug Discovery	—Unverified
Towards Unified Latent Space for 3D Molecular Latent Diffusion Modeling	Mar 19, 2025	3D Molecule GenerationDrug Discovery	—Unverified
Multi-level Interaction Modeling for Protein Mutational Effect Prediction	May 28, 2024	Drug DiscoveryPrediction	—Unverified
Multi-modal Contrastive Learning with Negative Sampling Calibration for Phenotypic Drug Discovery	Jan 1, 2025	Contrastive LearningDrug Discovery	—Unverified
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures	Nov 28, 2023	Drug DiscoveryGraph Neural Network	—Unverified
Multi-Modal Molecular Representation Learning via Structure Awareness	May 9, 2025	Drug Discoverymolecular representation	—Unverified
A Supervised STDP-based Training Algorithm for Living Neural Networks	Oct 30, 2017	BIG-bench Machine LearningDrug Discovery	—Unverified
Multimodal Pre-Training Model for Sequence-based Prediction of Protein-Protein Interaction	Dec 9, 2021	Drug Discovery	—Unverified
A Study on Neuro-Symbolic Artificial Intelligence: Healthcare Perspectives	Mar 23, 2025	BenchmarkingCommon Sense Reasoning	—Unverified
A Study of Data Pre-processing Techniques for Imbalanced Biomedical Data Classification	Nov 4, 2019	Drug Discoveryfeature selection	—Unverified
Multi-omic Causal Discovery using Genotypes and Gene Expression	May 21, 2025	Causal DiscoveryDrug Discovery	—Unverified
MultiOrg: A Multi-rater Organoid-detection Dataset	Oct 18, 2024	Autonomous DrivingDisease Prediction	—Unverified
A standard transformer and attention with linear biases for molecular conformer generation	Jun 24, 2025	Drug Discovery	—Unverified
Multi-scale Sinusoidal Embeddings Enable Learning on High Resolution Mass Spectrometry Data	Jul 6, 2022	Dimensionality ReductionDrug Discovery	—Unverified
ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors	Jun 12, 2018	Drug DiscoveryPrediction	—Unverified
A small molecule drug candidate targeting SARS-CoV-2 main protease	Jun 17, 2020	BlockingDrug Discovery	—Unverified
Multi-task Deep Neural Networks in Automated Protein Function Prediction	May 28, 2017	Drug DiscoveryProtein Function Prediction	—Unverified
A Simple Unified Framework for High Dimensional Bandit Problems	Feb 18, 2021	Drug Discoveryparameter estimation	—Unverified
Multi-task Learning with Domain Knowledge for Molecular Property Prediction	Sep 24, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified
Multitask Learning with No Regret: from Improved Confidence Bounds to Active Learning	Aug 3, 2023	Active LearningDrug Discovery	—Unverified
Multivariate Conformal Selection	May 1, 2025	Drug DiscoveryUncertainty Quantification	—Unverified
A semi-supervised learning framework for quantitative structure-activity regression modelling	Jan 7, 2020	Drug Discoveryregression	—Unverified
ToxTree: descriptor-based machine learning models for both hERG and Nav1.5 cardiotoxicity liability predictions	Dec 27, 2021	Binary ClassificationDrug Discovery	—Unverified
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations	Apr 19, 2022	DenoisingDrug Discovery	—Unverified
nach0-pc: Multi-task Language Model with Molecular Point Cloud Encoder	Oct 11, 2024	Drug DiscoveryLanguage Modeling	—Unverified
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries	Sep 29, 2021	Computational chemistryConformal Prediction	—Unverified
Hybrid quantum-classical machine learning for generative chemistry and drug design	Aug 26, 2021	Drug DesignDrug Discovery	—Unverified
Natural Language Processing for Drug Discovery Knowledge Graphs: promises and pitfalls	Oct 24, 2023	Drug DiscoveryKnowledge Graphs	—Unverified
Natural Language Processing Methods for the Study of Protein-Ligand Interactions	Sep 19, 2024	Drug Discovery	—Unverified
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design	Mar 26, 2025	Drug DesignDrug Discovery	—Unverified
NatureLM: Deciphering the Language of Nature for Scientific Discovery	Feb 11, 2025	Drug DiscoveryRetrosynthesis	—Unverified
Navigating Healthcare Insights: A Birds Eye View of Explainability with Knowledge Graphs	Sep 28, 2023	Decision MakingDrug Discovery	—Unverified
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation	Sep 29, 2023	3D Molecule GenerationDrug Discovery	—Unverified
Artificial Intelligence for Drug Discovery: Are We There Yet?	Jul 13, 2023	Drug Discovery	—Unverified
Virtual Screening of Pharmaceutical Compounds with hERG Inhibitory Activity (Cardiotoxicity) using Ensemble Learning	Jun 5, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified

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All datasets QM9 Tox21 BACE HIV dataset MUV ToxCast BBBP BindingDB clintox DAVIS-DTA KIBA LIT-PCBA(ALDH1)

Benchmark Results

#	Model	Metric	Claimed	Verified	Status
1	Molecular Graph Convolutions	Error ratio	2.59	—	Unverified
2	Gated Graph Sequence NN	Error ratio	1.36	—	Unverified
3	MPNNs	Error ratio	0.68	—	Unverified
4	DeepMoleNet	Error ratio	0.53	—	Unverified
5	DimeNet	Error ratio	0.44	—	Unverified
6	PaiNN	Error ratio	0.41	—	Unverified
7	DimeNet++	Error ratio	0.41	—	Unverified
8	ComENet	Error ratio	0.4	—	Unverified
9	SphereNet	Error ratio	0.39	—	Unverified
10	MXMNet	Error ratio	0.38	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	elEmBERT-V1	AUC	0.96	—	Unverified
2	TrimNet + Perforated Backpropagation	AUC	0.89	—	Unverified
3	SSVAE with multiple SMILES	AUC	0.87	—	Unverified
4	Ensemble predictor	AUC	0.86	—	Unverified
5	TrimNet	AUC	0.86	—	Unverified
6	GraphConv + dummy super node	AUC	0.85	—	Unverified
7	GraphConv	AUC	0.85	—	Unverified
8	SNN (SELU Network)	AUC	0.85	—	Unverified
9	ContextPred	AUC	0.78	—	Unverified
10	GIT-Mol(G+S)	AUC	0.76	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	TrimNet	AUC	0.88	—	Unverified
2	Ensemble locally constant network	AUC	0.87	—	Unverified
3	ProtoW-L2	AUC	0.87	—	Unverified
4	elEmBERT-V1	AUC	0.86	—	Unverified
5	ContextPred	AUC	0.85	—	Unverified
6	GIT-Mol(G+S)	AUC	0.81	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GraphConv + dummy super node + focal loss	AUC	0.85	—	Unverified
2	GraphConv	AUC	0.82	—	Unverified
3	TrimNet	AUC	0.8	—	Unverified
4	ContextPred	AUC	0.8	—	Unverified
5	RNN-DFS	AUC	0.63	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	TrimNet	AUC	0.85	—	Unverified
2	GraphConv + dummy super node	AUC	0.85	—	Unverified
3	GraphConv	AUC	0.84	—	Unverified
4	ContextPred	AUC	0.81	—	Unverified
5	RNN-DFS	AUC	0.65	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	TrimNet	AUC	0.78	—	Unverified
2	GraphConv + dummy super node	AUC	0.77	—	Unverified
3	GraphConv	AUC	0.75	—	Unverified
4	GIT-Mol(G+S)	AUC	0.67	—	Unverified
5	ContextPred	AUC	0.66	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	ProtoW-L2	AUC	0.92	—	Unverified
2	elEmBERT-V1	AUC	0.91	—	Unverified
3	GIT-Mol(G+S)	AUC	0.74	—	Unverified
4	ContextPred	AUC	0.69	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	AttentionSiteDTI	AUC	0.97	—	Unverified
2	GLAM	AUC	0.95	—	Unverified
3	TransformerCPI	AUC	0.94	—	Unverified
4	DGraphDTA	AUC	0.92	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BiLSTM	AUC	0.97	—	Unverified
2	TrimNet	AUC	0.95	—	Unverified
3	GIT-Mol(G+S)	AUC	0.88	—	Unverified
4	ContextPred	AUC	0.73	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	SMT-DTA	CI	0.89	—	Unverified
2	DeepPurpose	CI	0.88	—	Unverified
3	DeepDTA	CI	0.87	—	Unverified
4	GraphDTA	CI	0.86	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	SMT-DTA	CI	0.89	—	Unverified
2	DeepPurpose	CI	0.87	—	Unverified
3	DeepDTA	CI	0.86	—	Unverified
4	GraphDTA	CI	0.86	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	EGT+TGT-At-DP	AUC	0.81	—	Unverified
2	GLAM	AUC	0.76	—	Unverified
3	TransformerCPI	AUC	0.69	—	Unverified
4	DGraphDTA	AUC	0.68	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	EGT+TGT-At-DP	AUC	0.75	—	Unverified
2	GLAM	AUC	0.71	—	Unverified
3	TransformerCPI	AUC	0.65	—	Unverified
4	DGraphDTA	AUC	0.63	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	EGT+TGT-At-DP	AUC	0.74	—	Unverified
2	GLAM	AUC	0.73	—	Unverified
3	TransformerCPI	AUC	0.68	—	Unverified
4	DGraphDTA	AUC	0.67	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	elEmBERT-V1	AUC	0.78	—	Unverified
2	Ensemble locally constant networks	AUC	0.69	—	Unverified
3	GIT-Mol(G+S)	AUC	0.63	—	Unverified
4	ContextPred	AUC	0.63	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.67	—	Unverified
2	TransformerCPI	AUC	0.62	—	Unverified
3	DGraphDTA	AUC	0.61	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	DeepDTA	Pearson Correlation	0.85	—	Unverified
2	DeepAffinity	Pearson Correlation	0.84	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GraphConv + dummy super node	AUC	0.87	—	Unverified
2	GraphConv	AUC	0.86	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.89	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.93	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	HierG2G	Diversity	0.19	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Multi-input Neural network with Attention	AUC	0.91	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	RMSE	0.59	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	RMSE	1.32	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	RMSE	0.6	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Ensemble locally constant networks	RMSE	1.22	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	HierG2G	Diversity	0.48	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.74	—	Unverified