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 951–1000 of 1337 papers

Title	Date	Tasks	Status
Text-guided Diffusion Model for 3D Molecule Generation	Oct 4, 2024	3D Molecule GenerationDiversity	—Unverified
Text-Guided Multi-Property Molecular Optimization with a Diffusion Language Model	Oct 17, 2024	Drug DiscoveryLanguage Modeling	—Unverified
PatentAgent: Intelligent Agent for Automated Pharmaceutical Patent Analysis	Oct 25, 2024	Drug DiscoveryQuestion Answering	—Unverified
The CausalBench challenge: A machine learning contest for gene network inference from single-cell perturbation data	Aug 29, 2023	Drug Discovery	—Unverified
The challenges of deploying artificial intelligence models in a rapidly evolving pandemic	May 19, 2020	COVID-19 DiagnosisDrug Discovery	—Unverified
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey	Feb 11, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4	Nov 13, 2023	Computational chemistryDrug Discovery	—Unverified
The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out	Dec 24, 2024	BenchmarkingDeep Learning	—Unverified
The Neural Metric Factorization for Computational Drug Repositioning	Sep 16, 2021	Common Sense ReasoningDrug Discovery	—Unverified
The power of motifs as inductive bias for learning molecular distributions	Apr 4, 2023	Drug DiscoveryInductive Bias	—Unverified
The prospects of quantum computing in computational molecular biology	May 26, 2020	Drug DiscoveryProtein Structure Prediction	—Unverified
Therapeutic target discovery using Boolean network attractors: avoiding pathological phenotypes	May 23, 2015	Drug Discovery	—Unverified
The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies	Dec 8, 2022	ArticlesChatbot	—Unverified
Three-dimensional cell culture model for hepatocytes opens a new avenue of real world research on liver	Nov 19, 2019	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery	Nov 7, 2022	Drug DiscoveryGraph Ranking	—Unverified
Token-Mol 1.0: Tokenized drug design with large language model	Jul 10, 2024	Drug DesignDrug Discovery	—Unverified
Toward Drug-Target Interaction Prediction via Ensemble Modeling and Transfer Learning	Jul 2, 2021	Deep LearningDrug Discovery	—Unverified
Chemist-X: Large Language Model-empowered Agent for Reaction Condition Recommendation in Chemical Synthesis	Nov 16, 2023	AI AgentContrastive Learning	—Unverified
Towards Better Opioid Antagonists Using Deep Reinforcement Learning	Mar 26, 2020	Deep Reinforcement LearningDrug Discovery	—Unverified
Towards Evolutionary-based Automated Machine Learning for Small Molecule Pharmacokinetic Prediction	Aug 1, 2024	AutoMLDrug Discovery	—Unverified
Towards Graph Contrastive Learning: A Survey and Beyond	May 20, 2024	Contrastive LearningData Augmentation	—Unverified
Towards Interpretable Molecular Graph Representation Learning	Sep 25, 2019	Drug DiscoveryGraph Representation Learning	—Unverified
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling	May 28, 2019	Drug DesignDrug Discovery	—Unverified
Towards protein-protein docking with significant structural changes using CABS-dock	May 30, 2016	Drug DiscoveryMolecular Docking	—Unverified
Towards understanding retrosynthesis by energy-based models	Dec 1, 2021	Drug DiscoveryRetrosynthesis	—Unverified
Towards Unified Latent Space for 3D Molecular Latent Diffusion Modeling	Mar 19, 2025	3D Molecule GenerationDrug Discovery	—Unverified
ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors	Jun 12, 2018	Drug DiscoveryPrediction	—Unverified
ToxTree: descriptor-based machine learning models for both hERG and Nav1.5 cardiotoxicity liability predictions	Dec 27, 2021	Binary ClassificationDrug Discovery	—Unverified
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries	Sep 29, 2021	Computational chemistryConformal Prediction	—Unverified
Hybrid quantum-classical machine learning for generative chemistry and drug design	Aug 26, 2021	Drug DesignDrug Discovery	—Unverified
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design	Mar 26, 2025	Drug DesignDrug Discovery	—Unverified
Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning	Jun 30, 2020	Drug DiscoveryFormation Energy	—Unverified
Transformers in Protein: A Survey	May 26, 2025	BenchmarkingDrug Discovery	—Unverified
Transformer Query-Target Knowledge Discovery (TEND): Drug Discovery from CORD-19	Nov 28, 2020	Drug DiscoveryLanguage Modeling	—Unverified
Transformers and Large Language Models for Chemistry and Drug Discovery	Oct 9, 2023	Drug DiscoveryLanguage Modeling	—Unverified
Triclustering of Gene Expression Microarray Data Using Coarse-Grained Parallel Genetic Algorithm	Aug 31, 2019	ClusteringDrug Discovery	—Unverified
Trigger Word Detection and Thematic Role Identification via BERT and Multitask Learning	Nov 1, 2019	Drug DiscoveryMulti-Task Learning	—Unverified
Trustworthy Graph Neural Networks: Aspects, Methods and Trends	May 16, 2022	Drug DiscoveryEdge-computing	—Unverified
Turning genome-wide association study findings into opportunities for drug repositioning	Nov 11, 2019	Drug Discovery	—Unverified
Two for the Price of One: Integrating Large Language Models to Learn Biophysical Interactions	Mar 26, 2025	Computational EfficiencyDrug Design	—Unverified
Two Novel Approaches to Detect Community: A Case Study of Omicron Lineage Variants PPI Network	Aug 9, 2023	Drug Discovery	—Unverified
Tx-LLM: A Large Language Model for Therapeutics	Jun 10, 2024	Drug DiscoveryLanguage Modeling	—Unverified
Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction	May 23, 2022	Active LearningDrug Discovery	—Unverified
Multimodal Molecular Pretraining via Modality Blending	Jul 12, 2023	Drug Discoverymolecular representation	—Unverified
Unifying Likelihood-free Inference with Black-box Optimization and Beyond	Oct 6, 2021	Drug Discovery	—Unverified
UniGEM: A Unified Approach to Generation and Property Prediction for Molecules	Oct 14, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
UniIF: Unified Molecule Inverse Folding	May 29, 2024	AllDrug Discovery	—Unverified
Unlocking Potential Binders: Multimodal Pretraining DEL-Fusion for Denoising DNA-Encoded Libraries	Sep 7, 2024	DenoisingDrug Discovery	—Unverified
Using the structural kinome to systematize kinase drug discovery	Apr 27, 2021	Drug DesignDrug Discovery	—Unverified
Utilising Graph Machine Learning within Drug Discovery and Development	Dec 9, 2020	BIG-bench Machine LearningDrug 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