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 1051–1100 of 1337 papers

Title	Date	Tasks	Status
Tx-LLM: A Large Language Model for Therapeutics	Jun 10, 2024	Drug DiscoveryLanguage Modeling	—Unverified
Protein-Mamba: Biological Mamba Models for Protein Function Prediction	Sep 22, 2024	Drug DiscoveryMamba	—Unverified
ProT-GFDM: A Generative Fractional Diffusion Model for Protein Generation	Apr 29, 2025	Drug DiscoveryProtein Design	—Unverified
Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction	May 23, 2022	Active LearningDrug Discovery	—Unverified
Antibody Representation Learning for Drug Discovery	Oct 5, 2022	Drug DiscoveryLanguage Modelling	—Unverified
ABKD: Graph Neural Network Compression with Attention-Based Knowledge Distillation	Oct 24, 2023	Drug DiscoveryFake News Detection	—Unverified
AntibodyFlow: Normalizing Flow Model for Designing Antibody Complementarity-Determining Regions	Jun 19, 2024	Drug Discoveryvalid	—Unverified
Pullback Flow Matching on Data Manifolds	Oct 6, 2024	Drug Discovery	—Unverified
A novel molecule generative model of VAE combined with Transformer for unseen structure generation	Feb 19, 2024	Drug DiscoveryLanguage Modelling	—Unverified
A Novel Framework Integrating AI Model and Enzymological Experiments Promotes Identification of SARS-CoV-2 3CL Protease Inhibitors and Activity-based Probe	May 29, 2021	Deep LearningDrug Discovery	—Unverified
Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models	Mar 3, 2025	Drug DesignDrug Discovery	—Unverified
Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling and Zero-Shot Transfer	Oct 29, 2024	AllDrug Discovery	—Unverified
Q2SAR: A Quantum Multiple Kernel Learning Approach for Drug Discovery	Jun 17, 2025	BenchmarkingDrug Discovery	—Unverified
QComp: A QSAR-Based Data Completion Framework for Drug Discovery	May 20, 2024	Decision MakingDrug Discovery	—Unverified
A biomimetic kidney tubule model	Nov 4, 2020	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
Quantifying Nematodes through Images: Datasets, Models, and Baselines of Deep Learning	Apr 30, 2024	Drug DiscoveryManagement	—Unverified
An Optimal Likelihood Free Method for Biological Model Selection	Aug 3, 2022	Drug DiscoveryMath	—Unverified
An Interpretable Framework for Drug-Target Interaction with Gated Cross Attention	Sep 17, 2021	Drug DiscoveryPrediction	—Unverified
An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction	Dec 21, 2018	Drug DiscoveryParameter Prediction	—Unverified
An Energy-Adaptive Elastic Equivariant Transformer Framework for Protein Structure Representation	Mar 21, 2025	Drug DiscoveryRepresentation Learning	—Unverified
An Empirical Study of the Effectiveness of Using a Replay Buffer on Mode Discovery in GFlowNets	Jul 15, 2023	Drug DiscoveryReinforcement Learning (RL)	—Unverified
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design	Sep 13, 2024	Drug DesignDrug Discovery	—Unverified
Quantum Long Short-Term Memory for Drug Discovery	Jul 29, 2024	Drug DiscoveryQuantum Machine Learning	—Unverified
Quantum-machine-assisted Drug Discovery: Survey and Perspective	Aug 24, 2024	Drug DesignDrug Discovery	—Unverified
Quantum Machine Learning Framework for Virtual Screening in Drug Discovery: a Prospective Quantum Advantage	Apr 8, 2022	Drug DiscoveryQuantum Machine Learning	—Unverified
Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries	Sep 24, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
Quantum Machine Learning in Precision Medicine and Drug Discovery -- A Game Changer for Tailored Treatments?	Feb 25, 2025	Automated Theorem ProvingDrug Discovery	—Unverified
Quantum Non-Linear Bandit Optimization	Mar 4, 2025	Drug Discovery	—Unverified
Quantum QSAR for drug discovery	May 6, 2025	Drug Discovery	—Unverified
Anchoring to Exemplars for Training Mixture-of-Expert Cell Embeddings	Dec 6, 2021	Drug DiscoveryGPU	—Unverified
RAG-Enhanced Collaborative LLM Agents for Drug Discovery	Feb 22, 2025	Drug DiscoveryRAG	—Unverified
A biologically-inspired multi-modal evaluation of molecular generative machine learning	Aug 20, 2022	BenchmarkingDrug Discovery	—Unverified
RapidDock: Unlocking Proteome-scale Molecular Docking	Oct 16, 2024	Drug DiscoveryGPU	—Unverified
R-BERT-CNN: Drug-target interactions extraction from biomedical literature	Oct 31, 2021	ArticlesDrug Discovery	—Unverified
A Bandit Approach to Sequential Experimental Design with False Discovery Control	Dec 1, 2018	Drug DiscoveryExperimental Design	—Unverified
Recent Developments in GNNs for Drug Discovery	Jun 2, 2025	Drug DiscoveryMolecular Property Prediction	—Unverified
Recent Developments in Structure-Based Virtual Screening Approaches	Nov 6, 2022	Drug Discovery	—Unverified
Recent progress in molecular simulation methods for drug binding kinetics	May 24, 2020	Drug Discovery	—Unverified
Reconciling Inconsistent Molecular Structures from Biochemical Databases	Aug 24, 2023	Drug Discovery	—Unverified
Rectified Factor Networks	Feb 23, 2015	Drug Discovery	—Unverified
Multimodal Molecular Pretraining via Modality Blending	Jul 12, 2023	Drug Discoverymolecular representation	—Unverified
Regression-Based Analysis of Multimodal Single-Cell Data Integration Strategies	Nov 21, 2023	Data IntegrationDrug Discovery	—Unverified
Regression modeling on DNA encoded libraries	Sep 24, 2021	Drug DiscoveryGraph Neural Network	—Unverified
Regression Phalanxes	Jul 3, 2017	ClusteringDrug Discovery	—Unverified
Regressor-free Molecule Generation to Support Drug Response Prediction	May 23, 2024	Common Sense ReasoningDrug Discovery	—Unverified
Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion	Jun 17, 2025	Drug DesignDrug Discovery	—Unverified
An Autonomous Large Language Model Agent for Chemical Literature Data Mining	Feb 20, 2024	AI AgentDrug Discovery	—Unverified
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective	Jan 21, 2022	Drug DesignDrug Discovery	—Unverified
Reinforcement Learning for Sequence Design Leveraging Protein Language Models	Jul 3, 2024	DiversityDrug Discovery	—Unverified
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design	Oct 5, 2021	Deep Reinforcement LearningDrug Design	—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