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 701–750 of 1337 papers

Title	Date	Tasks	Status
Active Learning on Synthons for Molecular Design	May 19, 2025	Active LearningDiversity	—Unverified
Index analysis: an approach to understand signal transduction with application to the EGFR signalling pathway	Feb 17, 2023	Drug Discovery	—Unverified
Industry-Scale Orchestrated Federated Learning for Drug Discovery	Oct 17, 2022	Drug DiscoveryFederated Learning	—Unverified
Inferring Implicit Causal Relationships in Biomedical Literature	Aug 1, 2016	Drug DiscoveryNamed Entity Recognition (NER)	—Unverified
Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation?	Mar 8, 2023	Drug DesignDrug Discovery	—Unverified
Coverage Guided Testing for Recurrent Neural Networks	Nov 5, 2019	Defect DetectionDrug Discovery	—Unverified
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation	Apr 5, 2022	Drug Discovery	—Unverified
In silico generation of novel, drug-like chemical matter using the LSTM neural network	Dec 20, 2017	Drug Discovery	—Unverified
In Silico Prediction and Validation of LmGt Inhibitors Using QSAR and Molecular Docking Approaches	May 12, 2025	Drug DiscoveryMolecular Docking	—Unverified
InstructBioMol: Advancing Biomolecule Understanding and Design Following Human Instructions	Oct 10, 2024	Data IntegrationDrug Discovery	—Unverified
ChatMol: A Versatile Molecule Designer Based on the Numerically Enhanced Large Language Model	Feb 27, 2025	Bayesian OptimizationDrug Discovery	—Unverified
ChatGPT in Drug Discovery: A Case Study on Anti-Cocaine Addiction Drug Development with Chatbots	Aug 14, 2023	ChatbotDrug Discovery	—Unverified
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction	Dec 29, 2023	Deep LearningDrug Discovery	—Unverified
Active Learning-Guided Seq2Seq Variational Autoencoder for Multi-target Inhibitor Generation	Jun 18, 2025	Active LearningDiversity	—Unverified
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows	Mar 6, 2025	Drug DesignDrug Discovery	—Unverified
Text-guided Diffusion Model for 3D Molecule Generation	Oct 4, 2024	3D Molecule GenerationDiversity	—Unverified
Intelligent diagnostic scheme for lung cancer screening with Raman spectra data by tensor network machine learning	Mar 11, 2023	DiagnosticDrug Discovery	—Unverified
Intelligent System for Automated Molecular Patent Infringement Assessment	Dec 10, 2024	Drug Discovery	—Unverified
Interactivity: the missing link between virtual reality technology and drug discovery pipelines	Feb 8, 2022	Drug DesignDrug Discovery	—Unverified
Character-level Tokenizations as Powerful Inductive Biases for RNA Foundational Models	Nov 5, 2024	Drug Discovery	—Unverified
A Cross-Field Fusion Strategy for Drug-Target Interaction Prediction	May 23, 2024	Drug DiscoveryPrediction	—Unverified
Interpretable Molecular Graph Generation via Monotonic Constraints	Feb 28, 2022	DisentanglementDrug Discovery	—Unverified
Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties	Oct 26, 2022	Drug DesignDrug Discovery	—Unverified
Interpreting Molecule Generative Models for Interactive Molecule Discovery	Sep 29, 2021	Drug Discovery	—Unverified
Interpreting the Latent Space of GANs via Correlation Analysis for Controllable Concept Manipulation	May 23, 2020	Drug DiscoveryImage Generation	—Unverified
Characterizing interdisciplinarity in drug research: a translational science perspective	Sep 4, 2021	Drug Discovery	—Unverified
Inverse folding for antibody sequence design using deep learning	Oct 30, 2023	Deep LearningDrug Discovery	—Unverified
Data-centric challenges with the application and adoption of artificial intelligence for drug discovery	Jul 6, 2024	Drug DiscoveryUncertainty Quantification	—Unverified
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space	Nov 30, 2021	Drug DesignDrug Discovery	—Unverified
Investigating Graph Neural Networks and Classical Feature-Extraction Techniques in Activity-Cliff and Molecular Property Prediction	Nov 20, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
Is Meta-training Really Necessary for Molecular Few-Shot Learning ?	Apr 2, 2024	Drug DiscoveryFew-Shot Learning	—Unverified
iTreePack: Protein Complex Side-Chain Packing by Dual Decomposition	Apr 21, 2015	Drug DiscoveryTree Decomposition	—Unverified
CCS Explorer: Relevance Prediction, Extractive Summarization, and Named Entity Recognition from Clinical Cohort Studies	Nov 1, 2022	ArticlesDrug Discovery	—Unverified
JAMUN: Transferable Molecular Conformational Ensemble Generation with Walk-Jump Sampling	Oct 18, 2024	Drug Discovery	—Unverified
Text-Guided Multi-Property Molecular Optimization with a Diffusion Language Model	Oct 17, 2024	Drug DiscoveryLanguage Modeling	—Unverified
Causal inference in drug discovery and development	Sep 29, 2022	Causal InferenceDecision Making	—Unverified
CASTELO: Clustered Atom Subtypes aidEd Lead Optimization -- a combined machine learning and molecular modeling method	Nov 27, 2020	BIG-bench Machine LearningClustering	—Unverified
KA-GNN: Kolmogorov-Arnold Graph Neural Networks for Molecular Property Prediction	Oct 15, 2024	Drug DiscoveryGraph Attention	—Unverified
KEDRec-LM: A Knowledge-distilled Explainable Drug Recommendation Large Language Model	Feb 27, 2025	Drug DiscoveryKnowledge Graphs	—Unverified
PatentAgent: Intelligent Agent for Automated Pharmaceutical Patent Analysis	Oct 25, 2024	Drug DiscoveryQuestion Answering	—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
Knowledge-aware Contrastive Molecular Graph Learning	Mar 24, 2021	Contrastive LearningDrug Discovery	—Unverified
Can LLMs Generate Diverse Molecules? Towards Alignment with Structural Diversity	Oct 4, 2024	DiversityDrug Discovery	—Unverified
ViDTA: Enhanced Drug-Target Affinity Prediction via Virtual Graph Nodes and Attention-based Feature Fusion	Dec 27, 2024	Drug DiscoveryGraph Neural Network	—Unverified
Language model driven: a PROTAC generation pipeline with dual constraints of structure and property	Dec 12, 2024	Drug DiscoveryLanguage Modeling	—Unverified
Language models in molecular discovery	Sep 28, 2023	ChatbotComputational chemistry	—Unverified
Can Large Language Models Design Biological Weapons? Evaluating Moremi Bio	May 22, 2025	Drug Discovery	—Unverified
Large Language Model Agent for Modular Task Execution in Drug Discovery	Jun 26, 2025	Drug DiscoveryLanguage Modeling	—Unverified
Large Language Models for Bioinformatics	Jan 10, 2025	Domain AdaptationDrug 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