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 851–900 of 1337 papers

Title	Date	Tasks	Status
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform	Jan 3, 2023	Drug Discovery	—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
Pullback Flow Matching on Data Manifolds	Oct 6, 2024	Drug 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
Quantifying Nematodes through Images: Datasets, Models, and Baselines of Deep Learning	Apr 30, 2024	Drug DiscoveryManagement	—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
RAG-Enhanced Collaborative LLM Agents for Drug Discovery	Feb 22, 2025	Drug DiscoveryRAG	—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
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
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
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
Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift	Nov 25, 2021	Drug Discovery	—Unverified
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout	Apr 12, 2019	Conformal PredictionDecision Making	—Unverified
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling	Mar 13, 2025	Drug DiscoveryRepresentation Learning	—Unverified
Repurformer: Transformers for Repurposing-Aware Molecule Generation	Jul 16, 2024	DiversityDrug Discovery	—Unverified
Causal Intervention for Measuring Confidence in Drug-Target Interaction Prediction	May 31, 2023	Drug DiscoveryGraph Embedding	—Unverified
Retro Drug Design: From Target Properties to Molecular Structures	May 11, 2021	Drug DesignDrug Discovery	—Unverified
Retrosynthesis Prediction with Local Template Retrieval	Jun 7, 2023	Drug DiscoveryPrediction	—Unverified
Reverse-engineering biological networks from large data sets	May 25, 2017	Drug Discovery	—Unverified
Reversible Upper Confidence Bound Algorithm to Generate Diverse Optimized Candidates	Dec 30, 2021	Drug Discoveryreinforcement-learning	—Unverified
RIBBON: Cost-Effective and QoS-Aware Deep Learning Model Inference using a Diverse Pool of Cloud Computing Instances	Jul 23, 2022	Bayesian OptimizationCloud Computing	—Unverified
SAF: Smart Aggregation Framework for Revealing Atoms Importance Rank and Improving Prediction Rates in Drug Discovery	Sep 12, 2023	Activity PredictionDrug Discovery	—Unverified
SALSA: Semantically-Aware Latent Space Autoencoder	Oct 4, 2023	Drug DiscoveryGraph Similarity	—Unverified
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model	Dec 2, 2021	Drug Discovery	—Unverified
SAveRUNNER: a network-based algorithm for drug repurposing and its application to COVID-19	Jun 4, 2020	Drug Discovery	—Unverified
Scaffold-constrained molecular generation	Sep 15, 2020	Drug DesignDrug Discovery	—Unverified
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds	Mar 11, 2021	Drug DiscoveryRepresentation Learning	—Unverified
Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery	Sep 10, 2021	Drug DiscoveryGraph Sampling	—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