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
InstructBioMol: Advancing Biomolecule Understanding and Design Following Human Instructions	Oct 10, 2024	Data IntegrationDrug Discovery	—Unverified
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction	Dec 29, 2023	Deep LearningDrug Discovery	—Unverified
iTreePack: Protein Complex Side-Chain Packing by Dual Decomposition	Apr 21, 2015	Drug DiscoveryTree Decomposition	—Unverified
CryoFM: A Flow-based Foundation Model for Cryo-EM Densities	Oct 11, 2024	Drug DiscoveryElectron Tomography	—Unverified
Cross-Modality Protein Embedding for Compound-Protein Affinity and Contact Prediction	Nov 14, 2020	Drug DiscoveryPrediction	—Unverified
A Transformer-based Generative Model for De Novo Molecular Design	Oct 17, 2022	Drug Discoveryvalid	—Unverified
Graph Neural Network Bandits	Jul 13, 2022	Drug DiscoveryGraph Neural Network	—Unverified
Graph Learning	Jul 8, 2025	Drug DiscoveryFairness	—Unverified
A machine learning approach to drug repositioning based on drug expression profiles: Applications to schizophrenia and depression/anxiety disorders	Dec 12, 2017	Drug Discovery	—Unverified
Implicit Delta Learning of High Fidelity Neural Network Potentials	Dec 8, 2024	Drug Discovery	—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
GraphEBM: Towards Permutation Invariant and Multi-Objective Molecular Graph Generation	Sep 29, 2021	Drug DiscoveryGraph Generation	—Unverified
Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization	Jan 31, 2025	Bayesian OptimizationDrug Design	—Unverified
Implementation of The Future of Drug Discovery: QuantumBased Machine Learning Simulation (QMLS)	Aug 14, 2023	Drug Discovery	—Unverified
Graph-Based Biomarker Discovery and Interpretation for Alzheimer's Disease	Nov 27, 2024	DiagnosticDrug Discovery	—Unverified
Graph-Based Bidirectional Transformer Decision Threshold Adjustment Algorithm for Class-Imbalanced Molecular Data	Jun 10, 2024	Drug DiscoverySelf-Supervised Learning	—Unverified
Implementing Quantum Generative Adversarial Network (qGAN) and QCBM in Finance	Aug 15, 2023	Drug DiscoveryGenerative Adversarial Network	—Unverified
Improved Drug-target Interaction Prediction with Intermolecular Graph Transformer	Oct 14, 2021	Drug DiscoveryMolecular Docking	—Unverified
Graph-augmented Convolutional Networks on Drug-Drug Interactions Prediction	Dec 8, 2019	Drug DesignDrug Discovery	—Unverified
Contrastive Learning of Single-Cell Phenotypic Representations for Treatment Classification	Mar 30, 2021	Action ClassificationClassification	—Unverified
Active Learning on Synthons for Molecular Design	May 19, 2025	Active LearningDiversity	—Unverified
HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery	Sep 22, 2023	Drug DesignDrug Discovery	—Unverified
GramSeq-DTA: A grammar-based drug-target affinity prediction approach fusing gene expression information	Nov 3, 2024	Drug DiscoveryPrediction	—Unverified
Gradient-Informed Quality Diversity for the Illumination of Discrete Spaces	Jun 8, 2023	DiversityDrug Discovery	—Unverified
Contextual Representation Anchor Network to Alleviate Selection Bias in Few-Shot Drug Discovery	Oct 28, 2024	Drug DiscoveryFew-Shot Learning	—Unverified
GraphCL-DTA: a graph contrastive learning with molecular semantics for drug-target binding affinity prediction	Jul 18, 2023	Contrastive LearningDrug Discovery	—Unverified
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor	Jan 21, 2022	Drug DesignDrug Discovery	—Unverified
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics	Nov 3, 2024	Computational chemistryDrug Discovery	—Unverified
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery	Apr 11, 2023	Drug DiscoveryFederated Learning	—Unverified
GraphIX: Graph-based In silico XAI(explainable artificial intelligence) for drug repositioning from biopharmaceutical network	Dec 21, 2022	Drug DiscoveryExplainable artificial intelligence	—Unverified
AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation	Jun 6, 2025	Contrastive LearningDrug Discovery	—Unverified
Graph Multi-Similarity Learning for Molecular Property Prediction	Jan 31, 2024	AttributeContrastive Learning	—Unverified
HyperSBINN: A Hypernetwork-Enhanced Systems Biology-Informed Neural Network for Efficient Drug Cardiosafety Assessment	Aug 26, 2024	Drug DiscoveryMeta-Learning	—Unverified
Graph neural networks for the prediction of molecular structure-property relationships	Jul 25, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified
Graph Neural Networks in Modern AI-aided Drug Discovery	Jun 7, 2025	Drug Discoverygraph construction	—Unverified
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research	Jul 6, 2020	Drug DiscoveryGPU	—Unverified
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization	Aug 14, 2020	Drug DiscoveryGraph Generation	—Unverified
GraphPrint: Extracting Features from 3D Protein Structure for Drug Target Affinity Prediction	Jul 15, 2024	Drug Discovery	—Unverified
GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking	Nov 19, 2024	Blind DockingDrug Discovery	—Unverified
A survey on Organoid Image Analysis Platforms	Jan 6, 2023	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
Current Methods for Drug Property Prediction in the Real World	Jul 25, 2023	Decision MakingDeep Learning	—Unverified
Hybrid quantum cycle generative adversarial network for small molecule generation	Dec 28, 2023	DiversityDrug Design	—Unverified
GHOST: A Graph Neural Network Accelerator using Silicon Photonics	Jul 4, 2023	CPUDrug Discovery	—Unverified
A Bandit Approach to Multiple Testing with False Discovery Control	Sep 6, 2018	Drug Discovery	—Unverified
Context-Aware Scientific Knowledge Extraction on Linked Open Data using Large Language Models	Jun 21, 2025	Drug Discovery	—Unverified
Constructing large scale biomedical knowledge bases from scratch with rapid annotation of interpretable patterns	Jul 2, 2019	Drug DiscoveryKnowledge Base Completion	—Unverified
ALMERIA: Boosting pairwise molecular contrasts with scalable methods	Apr 28, 2023	Activity PredictionDrug Discovery	—Unverified
A Methodology for the Prediction of Drug Target Interaction using CDK Descriptors	Oct 20, 2022	Drug DiscoveryPrediction	—Unverified
Hybrid Quantum Generative Adversarial Networks for Molecular Simulation and Drug Discovery	Dec 15, 2022	Drug Discovery	—Unverified
GeoScatt-GNN: A Geometric Scattering Transform-Based Graph Neural Network Model for Ames Mutagenicity Prediction	Nov 22, 2024	Drug DiscoveryGraph Neural Network	—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