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 1151–1200 of 1337 papers

Title	Date	Tasks	Status
A Latent Diffusion Model for Protein Structure Generation	May 6, 2023	Drug Discoverymodel	—Unverified
Self-Attention Based Molecule Representation for Predicting Drug-Target Interaction	Aug 15, 2019	Drug Discovery	—Unverified
A large dataset curation and benchmark for drug target interaction	Jan 30, 2024	Drug Discovery	—Unverified
Self-Organizing Maps of Unbiased Ligand-Target Binding Pathways and Kinetics	Sep 19, 2024	Drug DesignDrug Discovery	—Unverified
AI-Powered Prediction of Nanoparticle Pharmacokinetics: A Multi-View Learning Approach	Mar 18, 2025	Drug DiscoveryEnsemble Learning	—Unverified
Self-supervised Learning for Label Sparsity in Computational Drug Repositioning	Jun 1, 2022	Data AugmentationDrug Discovery	—Unverified
Semantic Judgement of Medical Concepts: Combining Syntagmatic and Paradigmatic Information with the Tensor Encoding Model	Dec 1, 2012	Drug DiscoveryInformation Retrieval	—Unverified
AI Model for Predicting Binding Affinity of Antidiabetic Compounds Targeting PPAR	Dec 28, 2024	Drug DiscoveryMolecular Docking	—Unverified
Why Deep Models Often cannot Beat Non-deep Counterparts on Molecular Property Prediction?	Jun 30, 2023	Drug DiscoveryMolecular Property Prediction	—Unverified
AI in Pharma for Personalized Sequential Decision-Making: Methods, Applications and Opportunities	Nov 30, 2023	Decision MakingDrug Discovery	—Unverified
Semi-supervised regression with skewed data via adversarially forcing the distribution of predicted values	Jan 1, 2021	Drug Discoveryregression	—Unverified
Sequence Analysis Using the Bezier Curve	Mar 18, 2025	Drug Discovery	—Unverified
Sequence-based deep learning antibody design for in silico antibody affinity maturation	Feb 21, 2021	Computational EfficiencyDrug Discovery	—Unverified
XMOL: Explainable Multi-property Optimization of Molecules	Sep 12, 2024	Drug Discovery	—Unverified
Similarity-Quantized Relative Difference Learning for Improved Molecular Activity Prediction	Jan 15, 2025	Activity PredictionBenchmarking	—Unverified
Simulations meet Machine Learning in Structural Biology	Oct 19, 2018	BIG-bench Machine LearningDrug Discovery	—Unverified
Site2Vec: a reference frame invariant algorithm for vector embedding of protein-ligand binding sites	Mar 18, 2020	BenchmarkingDrug Discovery	—Unverified
AI-guided Antibiotic Discovery Pipeline from Target Selection to Compound Identification	Apr 15, 2025	Drug DiscoveryGraph Neural Network	—Unverified
Sliced Denoising: A Physics-Informed Molecular Pre-Training Method	Nov 3, 2023	DenoisingDrug Discovery	—Unverified
Graph-structured Small Molecule Drug Discovery Through Deep Learning: Progress, Challenges, and Opportunities	Feb 13, 2025	Drug DiscoveryOut-of-Distribution Generalization	—Unverified
AI-driven Alternative Medicine: A Novel Approach to Drug Discovery and Repurposing	Jul 2, 2024	Drug Discovery	—Unverified
Discrimination vs. Generation: The Machine Learning Dichotomy for Dopaminergic Hit Discovery	Sep 19, 2024	Drug Discovery	—Unverified
SMILES-Mamba: Chemical Mamba Foundation Models for Drug ADMET Prediction	Aug 11, 2024	Drug DiscoveryMamba	—Unverified
Discovering intrinsic multi-compartment pharmacometric models using Physics Informed Neural Networks	Apr 30, 2024	Drug DiscoveryModel Discovery	—Unverified
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design	Jun 26, 2025	Drug DesignDrug Discovery	—Unverified
DLGNet: Hyperedge Classification through Directed Line Graphs for Chemical Reactions	Oct 9, 2024	Drug DiscoveryGraph Neural Network	—Unverified
DMInet: An Accurate and Highly Flexible Deep Learning Framework for Drug Membrane Interaction with Membrane Selectivity	May 27, 2021	Drug Discovery	—Unverified
Docking-Aware Attention: Dynamic Protein Representations through Molecular Context Integration	Feb 3, 2025	Drug DiscoveryMolecular Docking	—Unverified
Docking-based Virtual Screening with Multi-Task Learning	Nov 18, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models	Jul 16, 2024	Drug DiscoveryRetrosynthesis	—Unverified
Using the structural kinome to systematize kinase drug discovery	Apr 27, 2021	Drug DesignDrug Discovery	—Unverified
Does GNN Pretraining Help Molecular Representation?	Jul 13, 2022	Drug Discoverymolecular representation	—Unverified
Direct Generation of Protein Conformational Ensembles via Machine Learning	Jun 19, 2022	BIG-bench Machine LearningBiomedical Information Retrieval	—Unverified
S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search	Aug 27, 2024	Contrastive LearningData Augmentation	—Unverified
Don't guess what's true: choose what's optimal. A probability transducer for machine-learning classifiers	Feb 21, 2023	Drug Discovery	—Unverified
Doubly Stochastic Graph-based Non-autoregressive Reaction Prediction	Jun 5, 2023	DecoderDrug Discovery	—Unverified
Diffusion Models in De Novo Drug Design	Jun 7, 2024	Computational chemistryDenoising	—Unverified
A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction	Jul 16, 2024	Drug DiscoveryHyperparameter Optimization	—Unverified
DRFLM: Distributionally Robust Federated Learning with Inter-client Noise via Local Mixup	Apr 16, 2022	Drug DiscoveryFederated Learning	—Unverified
DRP-VEM: Drug repositioning prediction using voting ensemble	Oct 1, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration	Nov 24, 2024	Drug Discovery	—Unverified
DrugAgent: Multi-Agent Large Language Model-Based Reasoning for Drug-Target Interaction Prediction	Aug 23, 2024	AI AgentDrug Discovery	—Unverified
DiffNMR2: NMR Guided Sampling Acquisition Through Diffusion Model Uncertainty	Feb 6, 2025	Drug Discovery	—Unverified
DiffEx: Explaining a Classifier with Diffusion Models to Identify Microscopic Cellular Variations	Feb 12, 2025	Drug Discovery	—Unverified
A Graph Neural Network Approach for Product Relationship Prediction	May 12, 2021	Drug DiscoveryGraph Neural Network	—Unverified
Utilising Graph Machine Learning within Drug Discovery and Development	Dec 9, 2020	BIG-bench Machine LearningDrug Discovery	—Unverified
Differential protein expression and peak selection in mass spectrometry data by binary discriminant analysis	May 27, 2015	Drug Discovery	—Unverified
Drug Discovery Approaches using Quantum Machine Learning	Apr 1, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
Utilizing Edge Features in Graph Neural Networks via Variational Information Maximization	Jun 13, 2019	Drug DiscoveryQuantum Chemistry Regression	—Unverified
Differential Privacy-Driven Framework for Enhancing Heart Disease Prediction	Apr 25, 2025	Decision MakingDisease Prediction	—Unverified

Show:10 25 50

← PrevPage 24 of 27Next →

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