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 126–150 of 1337 papers

Title	Date	Tasks	Status	Hype
Performance Heterogeneity in Graph Neural Networks: Lessons for Architecture Design and Preprocessing	Mar 1, 2025	Drug DiscoveryGraph Classification	—Unverified	0
Integrating convolutional layers and biformer network with forward-forward and backpropagation training	Feb 28, 2025	Computational chemistryDrug Discovery	CodeCode Available	0
ADAGE: Active Defenses Against GNN Extraction	Feb 27, 2025	DiversityDrug Discovery	—Unverified	0
KEDRec-LM: A Knowledge-distilled Explainable Drug Recommendation Large Language Model	Feb 27, 2025	Drug DiscoveryKnowledge Graphs	—Unverified	0
ChatMol: A Versatile Molecule Designer Based on the Numerically Enhanced Large Language Model	Feb 27, 2025	Bayesian OptimizationDrug Discovery	—Unverified	0
SE(3)-Equivariant Ternary Complex Prediction Towards Target Protein Degradation	Feb 26, 2025	Blind DockingDecoder	CodeCode Available	1
PhenoProfiler: Advancing Phenotypic Learning for Image-based Drug Discovery	Feb 26, 2025	Drug DiscoveryRepresentation Learning	—Unverified	0
Quantum Machine Learning in Precision Medicine and Drug Discovery -- A Game Changer for Tailored Treatments?	Feb 25, 2025	Automated Theorem ProvingDrug Discovery	—Unverified	0
MuCoS: Efficient Drug-Target Prediction through Multi-Context-Aware Sampling	Feb 25, 2025	Drug DiscoveryPrediction	—Unverified	0
Characterizing the Conformational States of G Protein Coupled Receptors Generated with AlphaFold	Feb 24, 2025	Drug Discovery	CodeCode Available	0
HybridLinker: Topology-Guided Posterior Sampling for Enhanced Diversity and Validity in 3D Molecular Linker Generation	Feb 24, 2025	DiversityDrug Discovery	—Unverified	0
Applications of Large Models in Medicine	Feb 24, 2025	DiagnosticDisease Prediction	—Unverified	0
Auxiliary Discrminator Sequence Generative Adversarial Networks (ADSeqGAN) for Few Sample Molecule Generation	Feb 23, 2025	DiversityDrug Discovery	CodeCode Available	0
RAG-Enhanced Collaborative LLM Agents for Drug Discovery	Feb 22, 2025	Drug DiscoveryRAG	—Unverified	0
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction	Feb 22, 2025	AutoMLComputational chemistry	—Unverified	0
Multilevel classification framework for breast cancer cell selection and its integration with advanced disease models	Feb 21, 2025	Drug DiscoveryExperimental Design	—Unverified	0
Predicting gene essentiality and drug response from perturbation screens in preclinical cancer models with LEAP: Layered Ensemble of Autoencoders and Predictors	Feb 21, 2025	Drug Discovery	—Unverified	0
Drug-Target Interaction/Affinity Prediction: Deep Learning Models and Advances Review	Feb 21, 2025	Drug DiscoveryPrediction	—Unverified	0
Fast and Accurate Blind Flexible Docking	Feb 20, 2025	Blind DockingComputational Efficiency	CodeCode Available	2
FragFM: Hierarchical Framework for Efficient Molecule Generation via Fragment-Level Discrete Flow Matching	Feb 19, 2025	DiversityDrug Discovery	—Unverified	0
LIDDIA: Language-based Intelligent Drug Discovery Agent	Feb 19, 2025	Drug DiscoveryNavigate	—Unverified	0
Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model	Feb 19, 2025	Drug DiscoveryGeneral Knowledge	—Unverified	0
From Abstract to Actionable: Pairwise Shapley Values for Explainable AI	Feb 18, 2025	Drug DiscoveryFairness	CodeCode Available	0
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation	Feb 18, 2025	3D Generation3D Molecule Generation	CodeCode Available	2
K-Paths: Reasoning over Graph Paths for Drug Repurposing and Drug Interaction Prediction	Feb 18, 2025	Drug DiscoveryKnowledge Graphs	CodeCode Available	1

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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