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 1201–1250 of 1337 papers

Title	Date	Tasks	Status
Differentiable Scaffolding Tree for Molecule Optimization	Sep 29, 2021	Combinatorial OptimizationDrug Discovery	—Unverified
Drug discovery with explainable artificial intelligence	Jul 1, 2020	Deep LearningDrug Discovery	—Unverified
Differentiable Scaffolding Tree for Molecular Optimization	Sep 22, 2021	Combinatorial OptimizationDrug Discovery	—Unverified
Utilizing Large Language Models in an iterative paradigm with domain feedback for zero-shot molecule optimization	Oct 17, 2024	Drug DiscoveryHallucination	—Unverified
DrugLLM: Open Large Language Model for Few-shot Molecule Generation	May 7, 2024	Drug DesignDrug Discovery	—Unverified
Sparse hierarchical representation learning on molecular graphs	Aug 6, 2019	Drug DiscoveryRepresentation Learning	—Unverified
Diameter-based Interactive Structure Discovery	Jun 5, 2019	Active LearningDrug Discovery	—Unverified
Drug repositioning for Alzheimer's disease with transfer learning	Oct 27, 2022	Deep LearningDrug Discovery	—Unverified
Drug Resistance Predictions Based on a Directed Flag Transformer	Mar 5, 2024	Drug Discovery	—Unverified
Drugst.One -- A plug-and-play solution for online systems medicine and network-based drug repurposing	May 24, 2023	Drug Discovery	—Unverified
Drug-target affinity prediction method based on consistent expression of heterogeneous data	Nov 13, 2022	Drug Discovery	—Unverified
DG-GL: Differential geometry based geometric learning of molecular datasets	Jun 11, 2018	DescriptiveDimensionality Reduction	—Unverified
A Graph-in-Graph Learning Framework for Drug-Target Interaction Prediction	Jul 15, 2025	Drug DiscoveryGraph Learning	—Unverified
Drug-Target Interaction/Affinity Prediction: Deep Learning Models and Advances Review	Feb 21, 2025	Drug DiscoveryPrediction	—Unverified
SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES	Nov 5, 2021	AllDrug Discovery	—Unverified
Spherical Message Passing for 3D Graph Networks	Feb 9, 2021	Drug DiscoveryRepresentation Learning	—Unverified
DSDP: A Blind Docking Strategy Accelerated by GPUs	Mar 16, 2023	Blind DockingDrug Discovery	—Unverified
DGFN: Double Generative Flow Networks	Oct 30, 2023	Drug DiscoveryQ-Learning	—Unverified
DTI-SNNFRA: Drug-Target interaction prediction by shared nearest neighbors and fuzzy-rough approximation	Sep 22, 2020	ClusteringDrug Discovery	—Unverified
Multi-View Graph Neural Networks for Molecular Property Prediction	May 17, 2020	Drug DiscoveryGraph Neural Network	—Unverified
Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure	Sep 23, 2024	Activity PredictionDrug Discovery	—Unverified
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search	Feb 12, 2024	CPUDrug Discovery	—Unverified
E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction	Feb 15, 2025	Activity PredictionDrug Design	—Unverified
E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking	Oct 12, 2022	Drug DiscoveryProtein Structure Prediction	—Unverified
E(3)-invariant diffusion model for pocket-aware peptide generation	Oct 27, 2024	Activity PredictionDrug Discovery	—Unverified
Economic impacts of AI-augmented R&D	Dec 15, 2022	Deep LearningDrug 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
Efficient and Scalable Batch Bayesian Optimization Using K-Means	Jun 4, 2018	Bayesian Optimizationcompressed sensing	—Unverified
Efficient Biological Data Acquisition through Inference Set Design	Oct 25, 2024	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 Nonmyopic Active Search	Aug 1, 2017	Active LearningDrug Discovery	—Unverified
Efficient nonmyopic active search with applications in drug and materials discovery	Nov 21, 2018	Drug Discoveryscientific discovery	—Unverified
Efficient nonmyopic batch active search	Dec 1, 2018	DiversityDrug 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
Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions	Aug 17, 2023	Drug DiscoveryMeta-Learning	—Unverified
Embracing Sex-specific Differences in Engineered Kidney Models for Enhanced Biological Understanding	Aug 29, 2023	Drug DiscoveryKidney Function	—Unverified
Emerging Opportunities of Using Large Language Models for Translation Between Drug Molecules and Indications	Feb 14, 2024	Drug DiscoveryLanguage Modelling	—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
Widely Used and Fast De Novo Drug Design by a Protein Sequence-Based Reinforcement Learning Model	Aug 14, 2022	Drug DesignDrug Discovery	—Unverified
Determining Multifunctional Genes and Diseases in Human Using Gene Ontology	Jan 11, 2019	Drug Discovery	—Unverified
Enabling Regional Explainability by Automatic and Model-agnostic Rule Extraction	Jun 25, 2024	Drug Discovery	—Unverified
Design Requirements for Human-Centered Graph Neural Network Explanations	May 11, 2024	Drug DiscoveryGraph Neural Network	—Unverified
End-to-end learning of pharmacological assays from high-resolution microscopy images	May 1, 2019	Cell SegmentationDrug Discovery	—Unverified
EndToEndML: An Open-Source End-to-End Pipeline for Machine Learning Applications	Mar 27, 2024	Drug Discovery	—Unverified
Statistical thermodynamic basis in drug-receptor interactions: double annihilation and double decoupling alchemical theories, revisited	Jul 13, 2016	Drug Discovery	—Unverified
Energy-based Generative Models for Target-specific Drug Discovery	Dec 5, 2022	Drug Discovery	—Unverified
Energy-based View of Retrosynthesis	Jul 14, 2020	Drug DiscoveryRetrosynthesis	—Unverified
De Novo Molecular Design Enabled by Direct Preference Optimization and Curriculum Learning	Apr 2, 2025	Drug DiscoveryReinforcement Learning (RL)	—Unverified
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning	May 5, 2025	Drug DesignDrug 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