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 351–400 of 1337 papers

Title	Date	Tasks	Status
A Graph-in-Graph Learning Framework for Drug-Target Interaction Prediction	Jul 15, 2025	Drug DiscoveryGraph Learning	—Unverified
CASTELO: Clustered Atom Subtypes aidEd Lead Optimization -- a combined machine learning and molecular modeling method	Nov 27, 2020	BIG-bench Machine LearningClustering	—Unverified
A photonic chip-based machine learning approach for the prediction of molecular properties	Mar 3, 2022	BIG-bench Machine LearningComputational chemistry	—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
A Perspective on AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems	Sep 11, 2024	Drug DesignDrug Discovery	—Unverified
A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly	May 27, 2025	DenoisingDrug Design	—Unverified
CaliciBoost: Performance-Driven Evaluation of Molecular Representations for Caco-2 Permeability Prediction	Jun 9, 2025	AutoMLDiversity	—Unverified
Can LLMs Generate Diverse Molecules? Towards Alignment with Structural Diversity	Oct 4, 2024	DiversityDrug Discovery	—Unverified
A Perspective for Adapting Generalist AI to Specialized Medical AI Applications and Their Challenges	Oct 28, 2024	Drug DiscoveryHallucination	—Unverified
Can Large Language Models Design Biological Weapons? Evaluating Moremi Bio	May 22, 2025	Drug Discovery	—Unverified
CandidateDrug4Cancer: An Open Molecular Graph Learning Benchmark on Drug Discovery for Cancer	Mar 2, 2022	Drug DiscoveryGraph Learning	—Unverified
A parameterised model for link prediction using node centrality and similarity measure based on graph embedding	Sep 11, 2023	Disease PredictionDrug Discovery	—Unverified
Cancer Research UK Drug Discovery Process Mining	May 18, 2018	Drug DiscoveryManagement	—Unverified
Can AI Agents Design and Implement Drug Discovery Pipelines?	Apr 28, 2025	AI AgentDrug Discovery	—Unverified
ABKD: Graph Neural Network Compression with Attention-Based Knowledge Distillation	Oct 24, 2023	Drug DiscoveryFake News Detection	—Unverified
An unbiased metric of antiproliferative drug effect in vitro	May 22, 2016	Drug Discovery	—Unverified
Enhancing Neural Subset Selection: Integrating Background Information into Set Representations	Feb 5, 2024	Drug Discovery	—Unverified
Enhancing Robustness of Graph Neural Networks through p-Laplacian	Sep 27, 2024	Drug DiscoveryRecommendation Systems	—Unverified
Ensembling classification models based on phalanxes of variables with applications in drug discovery	Mar 20, 2013	Computational chemistryDrug Discovery	—Unverified
Bures-Wasserstein Flow Matching for Graph Generation	Jun 16, 2025	3D Molecule GenerationDrug Discovery	—Unverified
Bridging the gap between target-based and cell-based drug discovery with a graph generative multi-task model	Aug 9, 2022	Drug Discovery	—Unverified
Antifragile and Robust Heteroscedastic Bayesian Optimisation	Sep 25, 2019	Bayesian OptimisationDecision Making	—Unverified
Bridging the Fairness Divide: Achieving Group and Individual Fairness in Graph Neural Networks	Apr 26, 2024	Drug DiscoveryFairness	—Unverified
Bridging Text and Molecule: A Survey on Multimodal Frameworks for Molecule	Mar 7, 2024	Drug Discovery	—Unverified
Antibody Representation Learning for Drug Discovery	Oct 5, 2022	Drug DiscoveryLanguage Modelling	—Unverified
A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery	Mar 6, 2025	DenoisingDrug Discovery	—Unverified
AntibodyFlow: Normalizing Flow Model for Designing Antibody Complementarity-Determining Regions	Jun 19, 2024	Drug Discoveryvalid	—Unverified
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning	May 5, 2025	Drug DesignDrug Discovery	—Unverified
Boosting Convolutional Neural Networks' Protein Binding Site Prediction Capacity Using SE(3)-invariant transformers, Transfer Learning and Homology-based Augmentation	Feb 20, 2023	Drug DiscoveryTransfer Learning	—Unverified
Energy-based View of Retrosynthesis	Jul 14, 2020	Drug DiscoveryRetrosynthesis	—Unverified
Enhancing Drug Discovery: Autoencoder-Based Latent Space Augmentation for Improved Molecular Solubility Prediction using LatMixSol	May 30, 2025	Drug DiscoveryFeature Compression	—Unverified
Enhancing Few-Shot Learning with Integrated Data and GAN Model Approaches	Nov 25, 2024	Data AugmentationDrug Discovery	—Unverified
A biomimetic kidney tubule model	Nov 4, 2020	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
A novel molecule generative model of VAE combined with Transformer for unseen structure generation	Feb 19, 2024	Drug DiscoveryLanguage Modelling	—Unverified
End-to-end learning of pharmacological assays from high-resolution microscopy images	May 1, 2019	Cell SegmentationDrug Discovery	—Unverified
Black Box Recursive Translations for Molecular Optimization	Dec 21, 2019	Drug DiscoveryMolecular Graph Generation	—Unverified
A Novel Framework Integrating AI Model and Enzymological Experiments Promotes Identification of SARS-CoV-2 3CL Protease Inhibitors and Activity-based Probe	May 29, 2021	Deep LearningDrug Discovery	—Unverified
EndToEndML: An Open-Source End-to-End Pipeline for Machine Learning Applications	Mar 27, 2024	Drug Discovery	—Unverified
BioTD: an online database of biotoxins	Dec 28, 2024	Drug DesignDrug Discovery	—Unverified
An Optimal Likelihood Free Method for Biological Model Selection	Aug 3, 2022	Drug DiscoveryMath	—Unverified
Biophysical Model for Signal-Embedded Droplet Soaking into 2D Cell Culture	May 10, 2023	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
Advances of Deep Learning in Protein Science: A Comprehensive Survey	Mar 8, 2024	Deep LearningDrug Discovery	—Unverified
A biologically-inspired multi-modal evaluation of molecular generative machine learning	Aug 20, 2022	BenchmarkingDrug Discovery	—Unverified
Energy-based Generative Models for Target-specific Drug Discovery	Dec 5, 2022	Drug Discovery	—Unverified
Enhancing Model Learning and Interpretation Using Multiple Molecular Graph Representations for Compound Property and Activity Prediction	Apr 13, 2023	Activity PredictionDrug Discovery	—Unverified
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery	Nov 15, 2024	Drug Discovery	—Unverified
Biomedical Knowledge Graph Refinement and Completion using Graph Representation Learning and Top-K Similarity Measure	Dec 18, 2020	Drug DiscoveryGraph Representation Learning	—Unverified
Biomedical Knowledge Graph: A Survey of Domains, Tasks, and Real-World Applications	Jan 20, 2025	Drug DiscoveryKnowledge Graphs	—Unverified
An Interpretable Framework for Drug-Target Interaction with Gated Cross Attention	Sep 17, 2021	Drug DiscoveryPrediction	—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