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 1251–1300 of 1337 papers

Title	Date	Tasks	Status
Enhancing Drug Discovery: Autoencoder-Based Latent Space Augmentation for Improved Molecular Solubility Prediction using LatMixSol	May 30, 2025	Drug DiscoveryFeature Compression	—Unverified
STELLA: Towards Protein Function Prediction with Multimodal LLMs Integrating Sequence-Structure Representations	Jun 4, 2025	Drug DiscoveryGeneral Knowledge	—Unverified
Enhancing Few-Shot Learning with Integrated Data and GAN Model Approaches	Nov 25, 2024	Data AugmentationDrug Discovery	—Unverified
Enhancing Model Learning and Interpretation Using Multiple Molecular Graph Representations for Compound Property and Activity Prediction	Apr 13, 2023	Activity PredictionDrug Discovery	—Unverified
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
De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning	May 21, 2022	Drug DiscoveryGraph Neural Network	—Unverified
Ensembling classification models based on phalanxes of variables with applications in drug discovery	Mar 20, 2013	Computational chemistryDrug Discovery	—Unverified
A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery	Mar 6, 2025	DenoisingDrug Discovery	—Unverified
Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods	Nov 1, 2023	Drug DesignDrug Discovery	—Unverified
Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network	Aug 4, 2023	Drug Discovery	—Unverified
DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation	Nov 24, 2018	Drug DiscoveryGraph Generation	—Unverified
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning	Aug 20, 2019	Drug DesignDrug Discovery	—Unverified
DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations	Sep 25, 2019	Computational chemistryDrug Discovery	—Unverified
Equivariant Graph Attention Networks for Molecular Property Prediction	Feb 20, 2022	Drug DiscoveryGraph Attention	—Unverified
Deep Mapper: Efficient Visualization of Plausible Conformational Pathways	Feb 29, 2024	Drug DiscoveryTopological Data Analysis	—Unverified
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning	Feb 20, 2024	DenoisingDrug Discovery	—Unverified
Deep Learning Prediction of Adverse Drug Reactions Using Open TG-GATEs and FAERS Databases	Oct 12, 2020	Drug Discovery	—Unverified
ETDock: A Novel Equivariant Transformer for Protein-Ligand Docking	Oct 12, 2023	Drug DiscoveryPose Prediction	—Unverified
Deep Learning Methods for Small Molecule Drug Discovery: A Survey	Mar 1, 2023	Deep LearningDrug Discovery	—Unverified
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery	Oct 31, 2022	Drug DiscoveryUncertainty Quantification	—Unverified
STRIDE: Structure-guided Generation for Inverse Design of Molecules	Nov 6, 2023	Drug DesignDrug Discovery	—Unverified
Deep Learning in Computational Biology: Advancements, Challenges, and Future Outlook	Oct 2, 2023	Deep LearningDrug Discovery	—Unverified
A Framework for Large Scale Synthetic Graph Dataset Generation	Oct 4, 2022	BenchmarkingDataset Generation	—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
Structure-based drug design with geometric deep learning	Oct 19, 2022	Deep LearningDrug Design	—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
Deep Learning for Virtual Screening: Five Reasons to Use ROC Cost Functions	Jun 25, 2020	BenchmarkingDrug Discovery	—Unverified
Exploring Deep Recurrent Models with Reinforcement Learning for Molecule Design	Jan 1, 2018	Drug DiscoveryOpenAI Gym	—Unverified
Structure-based drug discovery with deep learning	Dec 26, 2022	Deep LearningDrug Discovery	—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
Deep Learning for Estimating Synaptic Health of Primary Neuronal Cell Culture	Aug 29, 2019	Binary ClassificationClassification	—Unverified
Deep learning analysis of intracranial EEG for recognizing drug effects and mechanisms of action	Sep 28, 2020	Drug DiscoveryEEG	—Unverified
ParasNet: Fast Parasites Detection with Neural Networks	Feb 26, 2020	Deep LearningDrug 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

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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