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 151–175 of 1337 papers

Title	Date	Tasks	Status	Hype
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation	Feb 18, 2025	3D Generation3D Molecule Generation	CodeCode Available	2
E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction	Feb 15, 2025	Activity PredictionDrug Design	—Unverified	0
Graph-structured Small Molecule Drug Discovery Through Deep Learning: Progress, Challenges, and Opportunities	Feb 13, 2025	Drug DiscoveryOut-of-Distribution Generalization	—Unverified	0
From large language models to multimodal AI: A scoping review on the potential of generative AI in medicine	Feb 13, 2025	DiagnosticDrug Discovery	—Unverified	0
Diffusion Models for Molecules: A Survey of Methods and Tasks	Feb 13, 2025	DiversityDrug Discovery	CodeCode Available	2
DiffEx: Explaining a Classifier with Diffusion Models to Identify Microscopic Cellular Variations	Feb 12, 2025	Drug Discovery	—Unverified	0
Persistent Sheaf Laplacian Analysis of Protein Flexibility	Feb 12, 2025	Drug DiscoveryProtein Design	CodeCode Available	0
NatureLM: Deciphering the Language of Nature for Scientific Discovery	Feb 11, 2025	Drug DiscoveryRetrosynthesis	—Unverified	0
Automatic Annotation Augmentation Boosts Translation between Molecules and Natural Language	Feb 10, 2025	Drug DiscoveryMolecule Captioning	CodeCode Available	0
3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery	Feb 7, 2025	Drug DesignDrug Discovery	CodeCode Available	1
DiffNMR2: NMR Guided Sampling Acquisition Through Diffusion Model Uncertainty	Feb 6, 2025	Drug Discovery	—Unverified	0
Temporal Distribution Shift in Real-World Pharmaceutical Data: Implications for Uncertainty Quantification in QSAR Models	Feb 6, 2025	Drug DiscoveryUncertainty Quantification	CodeCode Available	1
Artificial Intelligence Approaches for Anti-Addiction Drug Discovery	Feb 5, 2025	Drug Discovery	—Unverified	0
Docking-Aware Attention: Dynamic Protein Representations through Molecular Context Integration	Feb 3, 2025	Drug DiscoveryMolecular Docking	—Unverified	0
Fast Direct: Query-Efficient Online Black-box Guidance for Diffusion-model Target Generation	Feb 2, 2025	Drug DiscoveryImage Generation	CodeCode Available	0
Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization	Jan 31, 2025	Bayesian OptimizationDrug Design	—Unverified	0
Test-Time Training Scaling Laws for Chemical Exploration in Drug Design	Jan 31, 2025	Drug DesignDrug Discovery	CodeCode Available	3
From Data to Action: Charting A Data-Driven Path to Combat Antimicrobial Resistance	Jan 30, 2025	DenoisingDrug Discovery	—Unverified	0
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	0
ReactEmbed: A Cross-Domain Framework for Protein-Molecule Representation Learning via Biochemical Reaction Networks	Jan 30, 2025	Contrastive LearningDrug Discovery	CodeCode Available	0
Perforated Backpropagation: A Neuroscience Inspired Extension to Artificial Neural Networks	Jan 29, 2025	Drug DiscoveryLanguage Modeling	CodeCode Available	0
Inductive-Associative Meta-learning Pipeline with Human Cognitive Patterns for Unseen Drug-Target Interaction Prediction	Jan 26, 2025	Drug DiscoveryMeta-Learning	CodeCode Available	0
BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation	Jan 26, 2025	3D Molecule GenerationDrug Design	CodeCode Available	0
GraPPI: A Retrieve-Divide-Solve GraphRAG Framework for Large-scale Protein-protein Interaction Exploration	Jan 24, 2025	Drug DiscoveryRAG	CodeCode Available	0
Hallucinations Can Improve Large Language Models in Drug Discovery	Jan 23, 2025	Drug DiscoveryHallucination	—Unverified	0

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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