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 601–650 of 1337 papers

Title	Date	Tasks	Status
Enhancing Few-Shot Learning with Integrated Data and GAN Model Approaches	Nov 25, 2024	Data AugmentationDrug Discovery	—Unverified
Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists	Mar 31, 2020	Drug DesignDrug Discovery	—Unverified
Enhancing Drug Discovery: Autoencoder-Based Latent Space Augmentation for Improved Molecular Solubility Prediction using LatMixSol	May 30, 2025	Drug DiscoveryFeature Compression	—Unverified
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning	May 5, 2025	Drug DesignDrug Discovery	—Unverified
Causal inference in drug discovery and development	Sep 29, 2022	Causal InferenceDecision Making	—Unverified
Energy-based View of Retrosynthesis	Jul 14, 2020	Drug DiscoveryRetrosynthesis	—Unverified
A Point Cloud-Based Deep Learning Strategy for Protein-Ligand Binding Affinity Prediction	Jul 9, 2021	Drug DiscoveryProtein-Ligand Affinity Prediction	—Unverified
A Graph-in-Graph Learning Framework for Drug-Target Interaction Prediction	Jul 15, 2025	Drug DiscoveryGraph Learning	—Unverified
Energy-based Generative Models for Target-specific Drug Discovery	Dec 5, 2022	Drug Discovery	—Unverified
CASTELO: Clustered Atom Subtypes aidEd Lead Optimization -- a combined machine learning and molecular modeling method	Nov 27, 2020	BIG-bench Machine LearningClustering	—Unverified
EndToEndML: An Open-Source End-to-End Pipeline for Machine Learning Applications	Mar 27, 2024	Drug Discovery	—Unverified
End-to-end learning of pharmacological assays from high-resolution microscopy images	May 1, 2019	Cell SegmentationDrug Discovery	—Unverified
A photonic chip-based machine learning approach for the prediction of molecular properties	Mar 3, 2022	BIG-bench Machine LearningComputational chemistry	—Unverified
Enabling Regional Explainability by Automatic and Model-agnostic Rule Extraction	Jun 25, 2024	Drug Discovery	—Unverified
CardiGraphormer: Unveiling the Power of Self-Supervised Learning in Revolutionizing Drug Discovery	Jul 3, 2023	Drug DiscoverySelf-Supervised Learning	—Unverified
Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery?	Aug 21, 2022	Drug Discovery	—Unverified
A Perspective on AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems	Sep 11, 2024	Drug DesignDrug Discovery	—Unverified
A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly	May 27, 2025	DenoisingDrug Design	—Unverified
Towards Unified AI Drug Discovery with Multiple Knowledge Modalities	Apr 17, 2023	Drug DiscoveryKnowledge Graphs	—Unverified
Can LLMs Generate Diverse Molecules? Towards Alignment with Structural Diversity	Oct 4, 2024	DiversityDrug Discovery	—Unverified
Emerging Opportunities of Using Large Language Models for Translation Between Drug Molecules and Indications	Feb 14, 2024	Drug DiscoveryLanguage Modelling	—Unverified
Embracing Sex-specific Differences in Engineered Kidney Models for Enhanced Biological Understanding	Aug 29, 2023	Drug DiscoveryKidney Function	—Unverified
A Perspective for Adapting Generalist AI to Specialized Medical AI Applications and Their Challenges	Oct 28, 2024	Drug DiscoveryHallucination	—Unverified
Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions	Aug 17, 2023	Drug DiscoveryMeta-Learning	—Unverified
Can Large Language Models Design Biological Weapons? Evaluating Moremi Bio	May 22, 2025	Drug Discovery	—Unverified
Efficient nonmyopic batch active search	Dec 1, 2018	DiversityDrug Discovery	—Unverified
Efficient nonmyopic active search with applications in drug and materials discovery	Nov 21, 2018	Drug Discoveryscientific discovery	—Unverified
CandidateDrug4Cancer: An Open Molecular Graph Learning Benchmark on Drug Discovery for Cancer	Mar 2, 2022	Drug DiscoveryGraph Learning	—Unverified
A parameterised model for link prediction using node centrality and similarity measure based on graph embedding	Sep 11, 2023	Disease PredictionDrug Discovery	—Unverified
Efficient Nonmyopic Active Search	Aug 1, 2017	Active LearningDrug Discovery	—Unverified
Efficient Fine-Tuning of Single-Cell Foundation Models Enables Zero-Shot Molecular Perturbation Prediction	Dec 18, 2024	Drug DiscoveryZero-shot Generalization	—Unverified
Efficient Biological Data Acquisition through Inference Set Design	Oct 25, 2024	Active LearningDrug Discovery	—Unverified
Efficient and Scalable Batch Bayesian Optimization Using K-Means	Jun 4, 2018	Bayesian Optimizationcompressed sensing	—Unverified
Cancer Research UK Drug Discovery Process Mining	May 18, 2018	Drug DiscoveryManagement	—Unverified
Economic impacts of AI-augmented R&D	Dec 15, 2022	Deep LearningDrug Discovery	—Unverified
E(3)-invariant diffusion model for pocket-aware peptide generation	Oct 27, 2024	Activity PredictionDrug Discovery	—Unverified
E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking	Oct 12, 2022	Drug DiscoveryProtein Structure Prediction	—Unverified
Can AI Agents Design and Implement Drug Discovery Pipelines?	Apr 28, 2025	AI AgentDrug Discovery	—Unverified
An unbiased metric of antiproliferative drug effect in vitro	May 22, 2016	Drug Discovery	—Unverified
ABKD: Graph Neural Network Compression with Attention-Based Knowledge Distillation	Oct 24, 2023	Drug DiscoveryFake News Detection	—Unverified
3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design	Apr 22, 2022	Contrastive LearningDrug Discovery	—Unverified
E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction	Feb 15, 2025	Activity PredictionDrug Design	—Unverified
Bures-Wasserstein Flow Matching for Graph Generation	Jun 16, 2025	3D Molecule GenerationDrug Discovery	—Unverified
Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure	Sep 23, 2024	Activity PredictionDrug Discovery	—Unverified
Multi-View Graph Neural Networks for Molecular Property Prediction	May 17, 2020	Drug DiscoveryGraph Neural Network	—Unverified
Bridging the gap between target-based and cell-based drug discovery with a graph generative multi-task model	Aug 9, 2022	Drug Discovery	—Unverified
Antifragile and Robust Heteroscedastic Bayesian Optimisation	Sep 25, 2019	Bayesian OptimisationDecision Making	—Unverified
DTI-SNNFRA: Drug-Target interaction prediction by shared nearest neighbors and fuzzy-rough approximation	Sep 22, 2020	ClusteringDrug Discovery	—Unverified
Bridging the Fairness Divide: Achieving Group and Individual Fairness in Graph Neural Networks	Apr 26, 2024	Drug DiscoveryFairness	—Unverified
DSDP: A Blind Docking Strategy Accelerated by GPUs	Mar 16, 2023	Blind DockingDrug 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