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 51–100 of 1337 papers

Title	Date	Tasks	Status	Hype
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery	May 17, 2025	Drug DiscoveryFew-Shot Learning	—Unverified	0
MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning	May 15, 2025	Drug DiscoveryInformativeness	—Unverified	0
Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design	May 15, 2025	Drug DesignDrug Discovery	—Unverified	0
EDBench: Large-Scale Electron Density Data for Molecular Modeling	May 14, 2025	Drug Discovery	CodeCode Available	1
PSBench: a large-scale benchmark for estimating the accuracy of protein complex structural models	May 13, 2025	Drug DiscoveryProtein Design	CodeCode Available	0
DynamicDTA: Drug-Target Binding Affinity Prediction Using Dynamic Descriptors and Graph Representation	May 13, 2025	Drug Discovery	CodeCode Available	0
In Silico Prediction and Validation of LmGt Inhibitors Using QSAR and Molecular Docking Approaches	May 12, 2025	Drug DiscoveryMolecular Docking	—Unverified	0
COMRECGC: Global Graph Counterfactual Explainer through Common Recourse	May 11, 2025	Binary Classificationcounterfactual	CodeCode Available	0
Multi-Modal Molecular Representation Learning via Structure Awareness	May 9, 2025	Drug Discoverymolecular representation	—Unverified	0
scDrugMap: Benchmarking Large Foundation Models for Drug Response Prediction	May 8, 2025	BenchmarkingDrug Discovery	CodeCode Available	1
Leveraging Large Language Models for enzymatic reaction prediction and characterization	May 8, 2025	Drug DiscoveryIn-Context Learning	CodeCode Available	0
Quantum QSAR for drug discovery	May 6, 2025	Drug Discovery	—Unverified	0
AutoLoop: a novel autoregressive deep learning method for protein loop prediction with high accuracy	May 6, 2025	Drug DiscoveryProtein Structure Prediction	—Unverified	0
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning	May 5, 2025	Drug DesignDrug Discovery	—Unverified	0
Multivariate Conformal Selection	May 1, 2025	Drug DiscoveryUncertainty Quantification	—Unverified	0
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks	May 1, 2025	Deep Reinforcement LearningDrug Design	—Unverified	0
ProT-GFDM: A Generative Fractional Diffusion Model for Protein Generation	Apr 29, 2025	Drug DiscoveryProtein Design	—Unverified	0
Natural Language Processing tools for Pharmaceutical Manufacturing Information Extraction from Patents	Apr 29, 2025	Drug Discoverynamed-entity-recognition	CodeCode Available	0
Learning Hierarchical Interaction for Accurate Molecular Property Prediction	Apr 28, 2025	Drug DiscoveryMolecular Property Prediction	CodeCode Available	0
Can AI Agents Design and Implement Drug Discovery Pipelines?	Apr 28, 2025	AI AgentDrug Discovery	—Unverified	0
Differential Privacy-Driven Framework for Enhancing Heart Disease Prediction	Apr 25, 2025	Decision MakingDisease Prediction	—Unverified	0
Combining GCN Structural Learning with LLM Chemical Knowledge for or Enhanced Virtual Screening	Apr 24, 2025	Computational EfficiencyDrug Design	—Unverified	0
MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design	Apr 22, 2025	Drug DiscoveryMeta-Learning	—Unverified	0
Heterogeneous networks in drug-target interaction prediction	Apr 22, 2025	Drug DiscoveryPrediction	CodeCode Available	1
DrugGen enhances drug discovery with large language models and reinforcement learning	Apr 18, 2025	Drug DesignDrug Discovery	CodeCode Available	0
Transfer Learning for Temporal Link Prediction	Apr 15, 2025	Drug DiscoveryInformativeness	CodeCode Available	0
AI-guided Antibiotic Discovery Pipeline from Target Selection to Compound Identification	Apr 15, 2025	Drug DiscoveryGraph Neural Network	—Unverified	0
Predicting Nanoparticle Effects on Small Biomolecule Functionalities Using the Capability of Scikit-learn and PyTorch: A Case Study on Inhibitors of the DNA Damage-Inducible Transcript 3 (CHOP)	Apr 13, 2025	Drug Discovery	—Unverified	0
Rethinking the generalization of drug target affinity prediction algorithms via similarity aware evaluation	Apr 13, 2025	Drug Discovery	CodeCode Available	1
BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific Publications	Apr 12, 2025	ArticlesDrug Design	CodeCode Available	1
Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling	Apr 10, 2025	Drug Discoveryscientific discovery	—Unverified	0
Mass Balance Approximation of Unfolding Improves Potential-Like Methods for Protein Stability Predictions	Apr 9, 2025	Drug Discovery	—Unverified	0
EquiCPI: SE(3)-Equivariant Geometric Deep Learning for Structure-Aware Prediction of Compound-Protein Interactions	Apr 7, 2025	Drug DiscoveryRe-Ranking	CodeCode Available	1
SCORCH2: a generalised heterogeneous consensus model for high-enrichment interaction-based virtual screening	Apr 5, 2025	Drug Discovery	CodeCode Available	0
De Novo Molecular Design Enabled by Direct Preference Optimization and Curriculum Learning	Apr 2, 2025	Drug DiscoveryReinforcement Learning (RL)	—Unverified	0
Accelerating drug discovery with Artificial: a whole-lab orchestration and scheduling system for self-driving labs	Apr 1, 2025	Decision MakingDrug Discovery	—Unverified	0
PharmAgents: Building a Virtual Pharma with Large Language Model Agents	Mar 28, 2025	Drug DiscoveryLanguage Modeling	—Unverified	0
AugWard: Augmentation-Aware Representation Learning for Accurate Graph Classification	Mar 27, 2025	DiversityDrug Discovery	CodeCode Available	0
Two for the Price of One: Integrating Large Language Models to Learn Biophysical Interactions	Mar 26, 2025	Computational EfficiencyDrug Design	—Unverified	0
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design	Mar 26, 2025	Drug DesignDrug Discovery	—Unverified	0
Extracting Interpretable Logic Rules from Graph Neural Networks	Mar 25, 2025	Drug DesignDrug Discovery	—Unverified	0
UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design	Mar 25, 2025	Drug DiscoveryLatent Diffusion Model for 3D	CodeCode Available	2
GLADMamba: Unsupervised Graph-Level Anomaly Detection Powered by Selective State Space Model	Mar 23, 2025	Anomaly DetectionDrug Discovery	CodeCode Available	0
A Study on Neuro-Symbolic Artificial Intelligence: Healthcare Perspectives	Mar 23, 2025	BenchmarkingCommon Sense Reasoning	—Unverified	0
NaFM: Pre-training a Foundation Model for Small-Molecule Natural Products	Mar 22, 2025	Contrastive LearningDrug Discovery	CodeCode Available	0
Preferential Multi-Objective Bayesian Optimization for Drug Discovery	Mar 21, 2025	Bayesian OptimizationDrug Discovery	—Unverified	0
An Energy-Adaptive Elastic Equivariant Transformer Framework for Protein Structure Representation	Mar 21, 2025	Drug DiscoveryRepresentation Learning	—Unverified	0
Chem42: a Family of chemical Language Models for Target-aware Ligand Generation	Mar 20, 2025	Drug DiscoveryProperty Prediction	—Unverified	0
Advances in Protein Representation Learning: Methods, Applications, and Future Directions	Mar 20, 2025	Drug DiscoveryRepresentation Learning	—Unverified	0
Blend the Separated: Mixture of Synergistic Experts for Data-Scarcity Drug-Target Interaction Prediction	Mar 20, 2025	Drug Discovery	CodeCode Available	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