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
MIN: Multi-channel Interaction Network for Drug-Target Interaction with Protein Distillation	Nov 23, 2024	Contrastive LearningDrug Discovery	—Unverified
A Comprehensive Benchmarking Platform for Deep Generative Models in Molecular Design	May 19, 2025	BenchmarkingDrug 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
Automating reward function configuration for drug design	Dec 15, 2023	Drug DesignDrug 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
Automatically Labeling $200B Life-Saving Datasets: A Large Clinical Trial Outcome Benchmark	Jun 13, 2024	Drug DiscoveryLarge Language Model	—Unverified
MODELLING BIOLOGICAL ASSAYS WITH ADAPTIVE DEEP KERNEL LEARNING	Sep 25, 2019	Drug Discovery	—Unverified
Automated Architecture Search for Brain-inspired Hyperdimensional Computing	Feb 11, 2022	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
AutoLoop: a novel autoregressive deep learning method for protein loop prediction with high accuracy	May 6, 2025	Drug DiscoveryProtein Structure Prediction	—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
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design	Apr 2, 2024	Drug DesignDrug Discovery	—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
AUTOCT: Automating Interpretable Clinical Trial Prediction with LLM Agents	Jun 4, 2025	Drug DiscoveryPrediction	—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
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction	Feb 22, 2025	AutoMLComputational chemistry	—Unverified
Towards Better Opioid Antagonists Using Deep Reinforcement Learning	Mar 26, 2020	Deep Reinforcement LearningDrug Discovery	—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
Towards Evolutionary-based Automated Machine Learning for Small Molecule Pharmacokinetic Prediction	Aug 1, 2024	AutoMLDrug Discovery	—Unverified
Molecular Joint Representation Learning via Multi-modal Information	Nov 25, 2022	Drug DiscoveryGraph Neural Network	—Unverified
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges	Jun 28, 2023	Computational chemistryDeep Learning	—Unverified
Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations	Jun 8, 2021	Drug DiscoveryTopological Data Analysis	—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
Augmenting Control over Exploration Space in Molecular Dynamics Simulators to Streamline De Novo Analysis through Generative Control Policies	Jun 26, 2023	Drug DiscoveryInductive Bias	—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
Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design	May 10, 2023	Data AugmentationDrug Discovery	—Unverified
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling	May 28, 2019	Drug DesignDrug Discovery	—Unverified
Attention-guided Quality Assessment for Automated Cryo-EM Grid Screening	Jul 10, 2020	Cryogenic Electron Microscopy (cryo-EM)Decision Making	—Unverified
A Transformer-based Generative Model for De Novo Molecular Design	Oct 17, 2022	Drug Discoveryvalid	—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
A survey on Organoid Image Analysis Platforms	Jan 6, 2023	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
A Survey on Neural Network Interpretability	Dec 28, 2020	Drug DiscoverySurvey	—Unverified
Molecule Optimization by Explainable Evolution	Jan 1, 2021	DiversityDrug Discovery	—Unverified
A Survey on Federated Learning for the Healthcare Metaverse: Concepts, Applications, Challenges, and Future Directions	Apr 2, 2023	Drug DiscoveryEdge-computing	—Unverified
Towards protein-protein docking with significant structural changes using CABS-dock	May 30, 2016	Drug DiscoveryMolecular Docking	—Unverified
MoleHD: Ultra-Low-Cost Drug Discovery using Hyperdimensional Computing	Jun 5, 2021	Drug DiscoveryMolecular Property Prediction	—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