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
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2	Feb 1, 2021	Drug Discovery	—Unverified
Metric Learning on Temporal Graphs via Few-Shot Examples	Sep 29, 2021	Drug DiscoveryGraph Classification	—Unverified
MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling	Feb 16, 2024	Active LearningActivity Prediction	—Unverified
MIN: Multi-channel Interaction Network for Drug-Target Interaction with Protein Distillation	Nov 23, 2024	Contrastive LearningDrug Discovery	—Unverified
Modeling Industrial ADMET Data with Multitask Networks	Jun 28, 2016	Drug Discovery	—Unverified
Modeling Path Importance for Effective Alzheimer's Disease Drug Repurposing	Oct 23, 2023	Drug Discovery	—Unverified
MODELLING BIOLOGICAL ASSAYS WITH ADAPTIVE DEEP KERNEL LEARNING	Sep 25, 2019	Drug Discovery	—Unverified
Modular Flows: Differential Molecular Generation	Oct 12, 2022	Density EstimationDrug Discovery	—Unverified
Modular multi-source prediction of drug side-effects with DruGNN	Feb 15, 2022	Drug Discovery	—Unverified
MoFormer: Multi-objective Antimicrobial Peptide Generation Based on Conditional Transformer Joint Multi-modal Fusion Descriptor	Jun 3, 2024	Drug Discovery	—Unverified
MOG: Molecular Out-of-distribution Generation with Energy-based Models	Sep 29, 2021	Drug DiscoveryOut of Distribution (OOD) Detection	—Unverified
MolBind: Multimodal Alignment of Language, Molecules, and Proteins	Mar 13, 2024	Contrastive LearningDrug Discovery	—Unverified
Mol-CADiff: Causality-Aware Autoregressive Diffusion for Molecule Generation	Mar 7, 2025	Drug Discoveryvalid	—Unverified
MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning	Jun 13, 2023	DiversityDrug Discovery	—Unverified
MolE: a molecular foundation model for drug discovery	Nov 3, 2022	Drug Discoverymodel	—Unverified
Molecular docking and binding mode analysis of selected FDA approved drugs against COVID-19 selected key protein targets: An effort towards drug repurposing to identify the combination therapy to combat COVID-19	Apr 14, 2020	Drug DiscoveryMolecular Docking	—Unverified
Molecular Docking via Weighted Subgraph Isomorphism on Quantum Annealers	Apr 19, 2024	Drug DiscoveryMolecular Docking	—Unverified
Molecular Generation with Recurrent Neural Networks (RNNs)	May 12, 2017	Drug Discovery	—Unverified
Molecular Generative Adversarial Network with Multi-Property Optimization	Mar 29, 2024	Drug DiscoveryGenerative Adversarial Network	—Unverified
Molecular Graph Generation by Decomposition and Reassembling	Dec 11, 2022	Drug DiscoveryGraph Generation	—Unverified
Molecular graph generation with Graph Neural Networks	Dec 14, 2020	Drug DiscoveryGraph Generation	—Unverified
Molecular Joint Representation Learning via Multi-modal Information	Nov 25, 2022	Drug DiscoveryGraph Neural Network	—Unverified
Molecular modeling with machine-learned universal potential functions	Mar 6, 2021	Drug Discovery	—Unverified
Molecular Property Prediction Based on Graph Structure Learning	Dec 28, 2023	Drug DiscoveryGraph Neural Network	—Unverified
Molecule Generation with Fragment Retrieval Augmentation	Nov 18, 2024	Drug DiscoveryRAG	—Unverified
Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion	Dec 6, 2023	Drug Discovery	—Unverified
Molecule Optimization by Explainable Evolution	Jan 1, 2021	DiversityDrug Discovery	—Unverified
MoleHD: Ultra-Low-Cost Drug Discovery using Hyperdimensional Computing	Jun 5, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design	Mar 28, 2022	3D geometryBIG-bench Machine Learning	—Unverified
MolGraph-xLSTM: A graph-based dual-level xLSTM framework with multi-head mixture-of-experts for enhanced molecular representation and interpretability	Jan 30, 2025	Drug DiscoveryMixture-of-Experts	—Unverified
MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction	May 3, 2023	Drug DiscoveryMolecular Property Prediction	—Unverified
Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model	Feb 19, 2025	Drug DiscoveryGeneral Knowledge	—Unverified
MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning	May 15, 2025	Drug DiscoveryInformativeness	—Unverified
Morphological Profiling for Drug Discovery in the Era of Deep Learning	Dec 13, 2023	Cell SegmentationDeep Learning	—Unverified
MuCoS: Efficient Drug-Target Prediction through Multi-Context-Aware Sampling	Feb 25, 2025	Drug DiscoveryPrediction	—Unverified
MUDiff: Unified Diffusion for Complete Molecule Generation	Apr 28, 2023	3D geometryDrug Discovery	—Unverified
Multibody molecular docking on a quantum annealer	Oct 20, 2022	Drug DiscoveryMolecular Docking	—Unverified
Multilevel classification framework for breast cancer cell selection and its integration with advanced disease models	Feb 21, 2025	Drug DiscoveryExperimental Design	—Unverified
Multidimensional Uncertainty Quantification for Deep Neural Networks	Apr 20, 2023	Decision MakingDrug Discovery	—Unverified
Multi-level Interaction Modeling for Protein Mutational Effect Prediction	May 28, 2024	Drug DiscoveryPrediction	—Unverified
Multi-modal Contrastive Learning with Negative Sampling Calibration for Phenotypic Drug Discovery	Jan 1, 2025	Contrastive LearningDrug Discovery	—Unverified
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures	Nov 28, 2023	Drug DiscoveryGraph Neural Network	—Unverified
Multi-Modal Molecular Representation Learning via Structure Awareness	May 9, 2025	Drug Discoverymolecular representation	—Unverified
Multimodal Pre-Training Model for Sequence-based Prediction of Protein-Protein Interaction	Dec 9, 2021	Drug Discovery	—Unverified
Multi-omic Causal Discovery using Genotypes and Gene Expression	May 21, 2025	Causal DiscoveryDrug Discovery	—Unverified
MultiOrg: A Multi-rater Organoid-detection Dataset	Oct 18, 2024	Autonomous DrivingDisease Prediction	—Unverified
Multi-scale Sinusoidal Embeddings Enable Learning on High Resolution Mass Spectrometry Data	Jul 6, 2022	Dimensionality ReductionDrug Discovery	—Unverified
Multi-task Deep Neural Networks in Automated Protein Function Prediction	May 28, 2017	Drug DiscoveryProtein Function Prediction	—Unverified
Multi-task Learning with Domain Knowledge for Molecular Property Prediction	Sep 24, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified
Multitask Learning with No Regret: from Improved Confidence Bounds to Active Learning	Aug 3, 2023	Active 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