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 951–1000 of 1337 papers

Title	Date	Tasks	Status
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
Artificial Intelligence Approaches for Anti-Addiction Drug Discovery	Feb 5, 2025	Drug Discovery	—Unverified
Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning	Jun 30, 2020	Drug DiscoveryFormation Energy	—Unverified
Artificial intelligence-aided protein engineering: from topological data analysis to deep protein language models	Jul 27, 2023	Drug DiscoveryProtein Structure Prediction	—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
A robust kernel machine regression towards biomarker selection in multi-omics datasets of osteoporosis for drug discovery	Jan 13, 2022	Causal InferenceData Integration	—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
A Reinforcement Learning-Driven Transformer GAN for Molecular Generation	Mar 17, 2025	Drug Discoveryreinforcement-learning	—Unverified
Objective-Agnostic Enhancement of Molecule Properties via Multi-Stage VAE	Aug 24, 2023	Drug Discovery	—Unverified
Offline Stochastic Optimization of Black-Box Objective Functions	Dec 3, 2024	Drug DiscoveryStochastic Optimization	—Unverified
On Divergence Measures for Training GFlowNets	Oct 12, 2024	Causal DiscoveryDrug Discovery	—Unverified
A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening	Jan 28, 2019	Drug Discovery	—Unverified
On How AI Needs to Change to Advance the Science of Drug Discovery	Dec 23, 2022	Drug DiscoveryProtein Structure Prediction	—Unverified
On Machine Learning Approaches for Protein-Ligand Binding Affinity Prediction	Jul 15, 2024	Active LearningBenchmarking	—Unverified
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction	Nov 15, 2023	Computational chemistryDrug Discovery	—Unverified
On the Adversarial Robustness of Benjamini Hochberg	Jan 6, 2025	Adversarial RobustnessAnomaly Detection	—Unverified
On the Scalability of GNNs for Molecular Graphs	Apr 17, 2024	DiversityDrug Discovery	—Unverified
On the String Kernel Pre-Image Problem with Applications in Drug Discovery	Dec 3, 2014	Combinatorial OptimizationDrug Discovery	—Unverified
Open Source Infrastructure for Automatic Cell Segmentation	Sep 12, 2024	Cell SegmentationDrug Discovery	—Unverified
Optimal compound downselection to promote diversity and parallel chemistry	Mar 17, 2025	Decision MakingDiversity	—Unverified
Optimal Decision Making in High-Throughput Virtual Screening Pipelines	Sep 23, 2021	Decision MakingDrug Discovery	—Unverified
Optimally Weighted Ensembles of Regression Models: Exact Weight Optimization and Applications	Jun 22, 2022	Drug DiscoveryModel Selection	—Unverified
Applying computational protein design to therapeutic antibody discovery -- current state and perspectives	Mar 2, 2025	Drug DiscoveryProtein Design	—Unverified
Optimistic Games for Combinatorial Bayesian Optimization with Application to Protein Design	Sep 27, 2024	Bayesian OptimizationDrug Discovery	—Unverified
0/1 Deep Neural Networks via Block Coordinate Descent	Jun 19, 2022	10-shot image generation	—Unverified
A compendium of data sources for data science, machine learning, and artificial intelligence	Sep 10, 2023	Drug Discovery	—Unverified
Transformers in Protein: A Survey	May 26, 2025	BenchmarkingDrug Discovery	—Unverified
Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks	May 4, 2023	Active LearningDrug Design	—Unverified
Applications of Modular Co-Design for De Novo 3D Molecule Generation	May 23, 2025	3D Molecule GenerationDenoising	—Unverified
OWPCP: A Deep Learning Model to Predict Octanol-Water Partition Coefficient	Oct 10, 2024	Drug DiscoveryHyperparameter Optimization	—Unverified
Transformer Query-Target Knowledge Discovery (TEND): Drug Discovery from CORD-19	Nov 28, 2020	Drug DiscoveryLanguage Modeling	—Unverified
Transformers and Large Language Models for Chemistry and Drug Discovery	Oct 9, 2023	Drug DiscoveryLanguage Modeling	—Unverified
What Do LLMs Need to Understand Graphs: A Survey of Parametric Representation of Graphs	Oct 16, 2024	Drug DiscoveryGraph Generation	—Unverified
ViTally Consistent: Scaling Biological Representation Learning for Cell Microscopy	Nov 4, 2024	Drug DiscoveryRepresentation Learning	—Unverified
PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction	Oct 18, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified
PepGB: Facilitating peptide drug discovery via graph neural networks	Jan 26, 2024	Contrastive LearningDrug Discovery	—Unverified
3D Molecular Generation via Virtual Dynamics	Feb 12, 2023	Drug DesignDrug Discovery	—Unverified
Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning	Sep 29, 2022	Bayesian InferenceDecision Making	—Unverified
Performance Analysis Of Neural Network Models For Oxazolines And Oxazoles Derivatives Descriptor Dataset	Dec 10, 2013	Drug DiscoveryMedical Diagnosis	—Unverified
Performance Heterogeneity in Graph Neural Networks: Lessons for Architecture Design and Preprocessing	Mar 1, 2025	Drug DiscoveryGraph Classification	—Unverified
Triclustering of Gene Expression Microarray Data Using Coarse-Grained Parallel Genetic Algorithm	Aug 31, 2019	ClusteringDrug Discovery	—Unverified
Trigger Word Detection and Thematic Role Identification via BERT and Multitask Learning	Nov 1, 2019	Drug DiscoveryMulti-Task Learning	—Unverified
Applications of Large Models in Medicine	Feb 24, 2025	DiagnosticDisease Prediction	—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