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 751–800 of 1337 papers

Title	Date	Tasks	Status
Enhancing Molecular Design through Graph-based Topological Reinforcement Learning	Nov 22, 2024	Drug DesignDrug Discovery	—Unverified
Enhancing Neural Subset Selection: Integrating Background Information into Set Representations	Feb 5, 2024	Drug Discovery	—Unverified
Enhancing Robustness of Graph Neural Networks through p-Laplacian	Sep 27, 2024	Drug DiscoveryRecommendation Systems	—Unverified
Ensembling classification models based on phalanxes of variables with applications in drug discovery	Mar 20, 2013	Computational chemistryDrug Discovery	—Unverified
Equivariant Graph Attention Networks for Molecular Property Prediction	Feb 20, 2022	Drug DiscoveryGraph Attention	—Unverified
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning	Feb 20, 2024	DenoisingDrug Discovery	—Unverified
ETDock: A Novel Equivariant Transformer for Protein-Ligand Docking	Oct 12, 2023	Drug DiscoveryPose Prediction	—Unverified
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery	Oct 31, 2022	Drug DiscoveryUncertainty Quantification	—Unverified
Everything is Connected: Graph Neural Networks	Jan 19, 2023	Drug DiscoveryGraph Representation Learning	—Unverified
Evolutionary Algorithm for Drug Discovery Interim Design Report	Mar 19, 2014	Drug Discovery	—Unverified
Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting	Mar 28, 2024	Drug Discovery	—Unverified
Explainable Artificial Intelligence for Drug Discovery and Development -- A Comprehensive Survey	Sep 21, 2023	Drug DiscoveryExplainable artificial intelligence	—Unverified
Explainable Biomedical Recommendations via Reinforcement Learning Reasoning on Knowledge Graphs	Nov 20, 2021	Drug DiscoveryKnowledge Graphs	—Unverified
Explainable Deep Relational Networks for Predicting Compound-Protein Affinities and Contacts	Dec 29, 2019	BIG-bench Machine LearningDrug Discovery	—Unverified
Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models	May 25, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
Exploiting Pre-trained Models for Drug Target Affinity Prediction with Nearest Neighbors	Jul 21, 2024	Drug DiscoveryPrediction	—Unverified
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery	Feb 10, 2020	Drug Discovery	—Unverified
Exploring Deep Recurrent Models with Reinforcement Learning for Molecule Design	Jan 1, 2018	Drug DiscoveryOpenAI Gym	—Unverified
Exploring Modularity of Agentic Systems for Drug Discovery	Jun 27, 2025	Drug Discovery	—Unverified
Exploring Non-contrastive Self-supervised Representation Learning for Image-based Profiling	Jun 17, 2025	Data AugmentationDrug Discovery	—Unverified
Exploring the Potential of Large Language Models in Graph Generation	Mar 21, 2024	Drug DiscoveryGraph Generation	—Unverified
Exploring the underlying mechanisms of Xenopus laevis embryonic cell cycle	Jun 30, 2017	Drug DiscoveryNutrition	—Unverified
Extension of Transformational Machine Learning: Classification Problems	Aug 7, 2023	ClassificationDrug Discovery	—Unverified
Extracting and Visualizing Semantic Relationships from Chinese Biomedical Text	Nov 1, 2012	Drug DiscoveryRelation Extraction	—Unverified
Extracting Interpretable Logic Rules from Graph Neural Networks	Mar 25, 2025	Drug DesignDrug Discovery	—Unverified
Factor Graph Molecule Network for Structure Elucidation	Dec 10, 2020	Drug DiscoveryRelational Reasoning	—Unverified
FANCA: In-Silico deleterious mutation analysis for early prediction of leukemia	Jul 19, 2021	Drug Discovery	—Unverified
FARM: Functional Group-Aware Representations for Small Molecules	Oct 2, 2024	Contrastive LearningDrug Discovery	—Unverified
Fast Dual-Regularized Autoencoder for Sparse Biological Data	Jan 30, 2024	Drug DiscoveryMatrix Completion	—Unverified
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES	Oct 22, 2022	DiversityDrug Discovery	—Unverified
Handling Missing Data in Downstream Tasks With Distribution-Preserving Guarantees	Jan 23, 2025	Drug DiscoveryHandwritten Digit Recognition	—Unverified
Feature Selection through Minimization of the VC dimension	Oct 27, 2014	Drug Discoveryfeature selection	—Unverified
FineMolTex: Towards Fine-grained Molecular Graph-Text Pre-training	Sep 21, 2024	Drug Discoverymolecular representation	—Unverified
FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling	Sep 29, 2024	Data AugmentationDrug Design	—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
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
Neighborhood-Based Label Propagation in Large Protein Graphs	Aug 9, 2017	Drug Discovery	—Unverified
Network medicine in ovarian cancer: Topological properties to drug discovery	Aug 15, 2021	Drug Discovery	—Unverified
Neural representation and generation for RNA secondary structures	Feb 1, 2021	DiversityDrug Discovery	—Unverified
Neural scaling laws for phenotypic drug discovery	Sep 28, 2023	Drug Discovery	—Unverified
NeuroCADR: Drug Repurposing to Reveal Novel Anti-Epileptic Drug Candidates Through an Integrated Computational Approach	Sep 4, 2023	Drug Discovery	—Unverified
Neuromodulators in food ingredients: insights from network pharmacological evaluation of Ayurvedic herbs	Aug 22, 2021	Drug DiscoveryManagement	—Unverified
NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs	Nov 29, 2023	Computational chemistryDrug Discovery	—Unverified
Non-equilibrium molecular geometries in graph neural networks	Mar 7, 2022	3D geometryData Augmentation	—Unverified
Nonmyopic Multiclass Active Search with Diminishing Returns for Diverse Discovery	Feb 8, 2022	DiversityDrug Discovery	—Unverified
Novel prediction methods for virtual drug screening	Feb 14, 2022	Drug DiscoveryPrediction	—Unverified
Objective-Agnostic Enhancement of Molecule Properties via Multi-Stage VAE	Aug 24, 2023	Drug 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