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 101–150 of 1337 papers

Title	Date	Tasks	Status	Hype
Towards Unified Latent Space for 3D Molecular Latent Diffusion Modeling	Mar 19, 2025	3D Molecule GenerationDrug Discovery	—Unverified	0
Linear to Neural Networks Regression: QSPR of Drugs via Degree-Distance Indices	Mar 18, 2025	Drug DesignDrug Discovery	—Unverified	0
Sequence Analysis Using the Bezier Curve	Mar 18, 2025	Drug Discovery	—Unverified	0
AI-Powered Prediction of Nanoparticle Pharmacokinetics: A Multi-View Learning Approach	Mar 18, 2025	Drug DiscoveryEnsemble Learning	—Unverified	0
Optimal compound downselection to promote diversity and parallel chemistry	Mar 17, 2025	Decision MakingDiversity	—Unverified	0
A Reinforcement Learning-Driven Transformer GAN for Molecular Generation	Mar 17, 2025	Drug Discoveryreinforcement-learning	—Unverified	0
Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain Calculations	Mar 17, 2025	Drug DesignDrug Discovery	CodeCode Available	1
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity	Mar 16, 2025	Drug DesignDrug Discovery	—Unverified	0
SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models	Mar 16, 2025	Drug Discovery	CodeCode Available	1
Spline refinement with differentiable rendering	Mar 15, 2025	Drug Discovery	CodeCode Available	0
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling	Mar 13, 2025	Drug DiscoveryRepresentation Learning	—Unverified	0
SCOPE-DTI: Semi-Inductive Dataset Construction and Framework Optimization for Practical Usability Enhancement in Deep Learning-Based Drug Target Interaction Prediction	Mar 12, 2025	DiversityDrug Discovery	CodeCode Available	0
POINT: a web-based platform for pharmacological investigation enhanced by multi-omics networks and knowledge graphs	Mar 10, 2025	Drug DiscoveryKnowledge Graphs	—Unverified	0
Backdoor Attacks on Discrete Graph Diffusion Models	Mar 8, 2025	Drug DiscoveryGraph Generation	—Unverified	0
Mol-CADiff: Causality-Aware Autoregressive Diffusion for Molecule Generation	Mar 7, 2025	Drug Discoveryvalid	—Unverified	0
Hierarchical Functional Group Ranking via IUPAC Name Analysis for Drug Discovery: A Case Study on TDP1 Inhibitors	Mar 7, 2025	Drug Discovery	—Unverified	0
A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery	Mar 6, 2025	DenoisingDrug Discovery	—Unverified	0
A Morse Transform for Drug Discovery	Mar 6, 2025	Drug Discovery	—Unverified	0
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows	Mar 6, 2025	Drug DesignDrug Discovery	—Unverified	0
TEDDY: A Family Of Foundation Models For Understanding Single Cell Biology	Mar 5, 2025	Drug Discovery	—Unverified	0
Quantum Non-Linear Bandit Optimization	Mar 4, 2025	Drug Discovery	—Unverified	0
Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models	Mar 3, 2025	Drug DesignDrug Discovery	—Unverified	0
InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization	Mar 3, 2025	Drug DiscoveryGraph Neural Network	CodeCode Available	1
Applying computational protein design to therapeutic antibody discovery -- current state and perspectives	Mar 2, 2025	Drug DiscoveryProtein Design	—Unverified	0
Molecule Generation for Target Protein Binding with Hierarchical Consistency Diffusion Model	Mar 2, 2025	Drug DesignDrug Discovery	CodeCode Available	1
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