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 651–700 of 1337 papers

Title	Date	Tasks	Status
Conformal Prediction in Learning Under Privileged Information Paradigm with Applications in Drug Discovery	Mar 29, 2018	Conformal PredictionDrug Discovery	—Unverified
Constructing large scale biomedical knowledge bases from scratch with rapid annotation of interpretable patterns	Jul 2, 2019	Drug DiscoveryKnowledge Base Completion	—Unverified
Context-Aware Scientific Knowledge Extraction on Linked Open Data using Large Language Models	Jun 21, 2025	Drug Discovery	—Unverified
Contextual Representation Anchor Network to Alleviate Selection Bias in Few-Shot Drug Discovery	Oct 28, 2024	Drug DiscoveryFew-Shot Learning	—Unverified
Contrastive Learning of Single-Cell Phenotypic Representations for Treatment Classification	Mar 30, 2021	Action ClassificationClassification	—Unverified
Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization	Jan 31, 2025	Bayesian OptimizationDrug Design	—Unverified
COVID-19 Docking Server: A meta server for docking small molecules, peptides and antibodies against potential targets of COVID-19	Feb 29, 2020	Drug Discovery	—Unverified
Cross-Modality Protein Embedding for Compound-Protein Affinity and Contact Prediction	Nov 14, 2020	Drug DiscoveryPrediction	—Unverified
CryoFM: A Flow-based Foundation Model for Cryo-EM Densities	Oct 11, 2024	Drug DiscoveryElectron Tomography	—Unverified
Current Methods for Drug Property Prediction in the Real World	Jul 25, 2023	Decision MakingDeep Learning	—Unverified
Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners	Dec 15, 2024	Drug DesignDrug Discovery	—Unverified
Decoding Interpretable Logic Rules from Neural Networks	Jan 14, 2025	Autonomous DrivingDrug Discovery	—Unverified
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization	Mar 7, 2024	Drug DesignDrug Discovery	—Unverified
Deep2Lead: A distributed deep learning application for small molecule lead optimization	Aug 9, 2021	Drug Discovery	—Unverified
Deep asymmetric mixture model for unsupervised cell segmentation	Jun 3, 2024	Cell SegmentationDrug Discovery	—Unverified
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks	Sep 24, 2018	Conformal PredictionDeep Learning	—Unverified
DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences	Nov 6, 2018	Drug DiscoveryPrediction	—Unverified
DeepGeneMD: A Joint Deep Learning Model for Extracting Gene Mutation-Disease Knowledge from PubMed Literature	Nov 1, 2019	Drug DiscoveryMulti-Task Learning	—Unverified
DeepHE: Accurately Predicting Human Essential Genes based on Deep Learning	Feb 15, 2020	BIG-bench Machine LearningDeep Learning	—Unverified
DeepIso: A Deep Learning Model for Peptide Feature Detection	Dec 9, 2017	Deep LearningDrug Design	—Unverified
ParasNet: Fast Parasites Detection with Neural Networks	Feb 26, 2020	Deep LearningDrug Discovery	—Unverified
Deep learning analysis of intracranial EEG for recognizing drug effects and mechanisms of action	Sep 28, 2020	Drug DiscoveryEEG	—Unverified
Deep Learning for Estimating Synaptic Health of Primary Neuronal Cell Culture	Aug 29, 2019	Binary ClassificationClassification	—Unverified
Deep Learning for Virtual Screening: Five Reasons to Use ROC Cost Functions	Jun 25, 2020	BenchmarkingDrug Discovery	—Unverified
Deep Learning in Computational Biology: Advancements, Challenges, and Future Outlook	Oct 2, 2023	Deep LearningDrug Discovery	—Unverified
Deep Learning Methods for Small Molecule Drug Discovery: A Survey	Mar 1, 2023	Deep LearningDrug Discovery	—Unverified
Deep Learning Prediction of Adverse Drug Reactions Using Open TG-GATEs and FAERS Databases	Oct 12, 2020	Drug Discovery	—Unverified
Deep Mapper: Efficient Visualization of Plausible Conformational Pathways	Feb 29, 2024	Drug DiscoveryTopological Data Analysis	—Unverified
DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations	Sep 25, 2019	Computational chemistryDrug Discovery	—Unverified
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning	Aug 20, 2019	Drug DesignDrug Discovery	—Unverified
DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation	Nov 24, 2018	Drug DiscoveryGraph Generation	—Unverified
Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network	Aug 4, 2023	Drug Discovery	—Unverified
Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods	Nov 1, 2023	Drug DesignDrug Discovery	—Unverified
De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning	May 21, 2022	Drug DiscoveryGraph Neural Network	—Unverified
De Novo Molecular Design Enabled by Direct Preference Optimization and Curriculum Learning	Apr 2, 2025	Drug DiscoveryReinforcement Learning (RL)	—Unverified
Design Requirements for Human-Centered Graph Neural Network Explanations	May 11, 2024	Drug DiscoveryGraph Neural Network	—Unverified
Determining Multifunctional Genes and Diseases in Human Using Gene Ontology	Jan 11, 2019	Drug Discovery	—Unverified
Developing novel ligands with enhanced binding affinity for the sphingosine 1-phosphate receptor 1 using machine learning	Jul 29, 2023	Drug Discovery	—Unverified
Boosting drug-disease association prediction for drug repositioning via dual-feature extraction and cross-dual-domain decoding	Jul 16, 2024	Drug Discovery	—Unverified
DGFN: Double Generative Flow Networks	Oct 30, 2023	Drug DiscoveryQ-Learning	—Unverified
DG-GL: Differential geometry based geometric learning of molecular datasets	Jun 11, 2018	DescriptiveDimensionality Reduction	—Unverified
Diameter-based Interactive Structure Discovery	Jun 5, 2019	Active LearningDrug Discovery	—Unverified
Differentiable Scaffolding Tree for Molecular Optimization	Sep 22, 2021	Combinatorial OptimizationDrug Discovery	—Unverified
Differentiable Scaffolding Tree for Molecule Optimization	Sep 29, 2021	Combinatorial OptimizationDrug Discovery	—Unverified
Differential Privacy-Driven Framework for Enhancing Heart Disease Prediction	Apr 25, 2025	Decision MakingDisease Prediction	—Unverified
Differential protein expression and peak selection in mass spectrometry data by binary discriminant analysis	May 27, 2015	Drug Discovery	—Unverified
DiffEx: Explaining a Classifier with Diffusion Models to Identify Microscopic Cellular Variations	Feb 12, 2025	Drug Discovery	—Unverified
DiffNMR2: NMR Guided Sampling Acquisition Through Diffusion Model Uncertainty	Feb 6, 2025	Drug Discovery	—Unverified
Diffusion Models in De Novo Drug Design	Jun 7, 2024	Computational chemistryDenoising	—Unverified
Direct Generation of Protein Conformational Ensembles via Machine Learning	Jun 19, 2022	BIG-bench Machine LearningBiomedical Information Retrieval	—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