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 901–950 of 1337 papers

Title	Date	Tasks	Status
Large Language Models for Biomedical Knowledge Graph Construction: Information extraction from EMR notes	Jan 29, 2023	DecoderDrug Discovery	—Unverified
The Clinical Trials Puzzle: How Network Effects Limit Drug Discovery	Jan 25, 2023	Drug Discovery	CodeCode Available
Everything is Connected: Graph Neural Networks	Jan 19, 2023	Drug DiscoveryGraph Representation Learning	—Unverified
Hybrid quantum-classical convolutional neural networks to improve molecular protein binding affinity predictions	Jan 16, 2023	Drug DiscoveryQuantum Machine Learning	—Unverified
A survey on Organoid Image Analysis Platforms	Jan 6, 2023	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform	Jan 3, 2023	Drug Discovery	—Unverified
Synthesis-driven design of 3D molecules for structure-based drug discovery using geometric transformers	Dec 31, 2022	Drug DesignDrug Discovery	—Unverified
SVSBI: Sequence-based virtual screening of biomolecular interactions	Dec 27, 2022	Drug DesignDrug Discovery	CodeCode Available
Structure-based drug discovery with deep learning	Dec 26, 2022	Deep LearningDrug Discovery	—Unverified
On How AI Needs to Change to Advance the Science of Drug Discovery	Dec 23, 2022	Drug DiscoveryProtein Structure Prediction	—Unverified
GraphIX: Graph-based In silico XAI(explainable artificial intelligence) for drug repositioning from biopharmaceutical network	Dec 21, 2022	Drug DiscoveryExplainable artificial intelligence	—Unverified
Hybrid Quantum Generative Adversarial Networks for Molecular Simulation and Drug Discovery	Dec 15, 2022	Drug Discovery	—Unverified
Economic impacts of AI-augmented R&D	Dec 15, 2022	Deep LearningDrug Discovery	—Unverified
Molecular Graph Generation by Decomposition and Reassembling	Dec 11, 2022	Drug DiscoveryGraph Generation	—Unverified
The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies	Dec 8, 2022	ArticlesChatbot	—Unverified
Reinforcement Learning for Molecular Dynamics Optimization: A Stochastic Pontryagin Maximum Principle Approach	Dec 6, 2022	Decision MakingDrug Discovery	CodeCode Available
An open unified deep graph learning framework for discovering drug leads	Dec 6, 2022	BenchmarkingDrug Discovery	CodeCode Available
Improving Molecule Properties Through 2-Stage VAE	Dec 6, 2022	Drug Discovery	—Unverified
Machine Learning Scoring Functions for Drug Discoveries from Experimental and Computer-Generated Protein-Ligand Structures: Towards Per-Target Scoring Functions	Dec 6, 2022	Drug Discovery	—Unverified
Energy-based Generative Models for Target-specific Drug Discovery	Dec 5, 2022	Drug Discovery	—Unverified
KGML-xDTD: A Knowledge Graph-based Machine Learning Framework for Drug Treatment Prediction and Mechanism Description	Nov 30, 2022	Drug Discovery	—Unverified
A Deep Learning Approach to the Prediction of Drug Side-Effects on Molecular Graphs	Nov 30, 2022	Drug Discovery	—Unverified
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular Representation	Nov 25, 2022	Drug DiscoveryMolecular Property Prediction	CodeCode Available
Molecular Joint Representation Learning via Multi-modal Information	Nov 25, 2022	Drug DiscoveryGraph Neural Network	—Unverified
Variational Quantum Algorithms for Chemical Simulation and Drug Discovery	Nov 15, 2022	Drug DiscoveryProtein Folding	—Unverified
Drug-target affinity prediction method based on consistent expression of heterogeneous data	Nov 13, 2022	Drug Discovery	—Unverified
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery	Nov 7, 2022	Drug DiscoveryGraph Ranking	—Unverified
Application of Graph Neural Networks and graph descriptors for graph classification	Nov 7, 2022	ClassificationDrug Discovery	—Unverified
Recent Developments in Structure-Based Virtual Screening Approaches	Nov 6, 2022	Drug Discovery	—Unverified
Multi-Fidelity Cost-Aware Bayesian Optimization	Nov 4, 2022	Bayesian OptimizationDrug Discovery	CodeCode Available
MolE: a molecular foundation model for drug discovery	Nov 3, 2022	Drug Discoverymodel	—Unverified
Virtual screening of DrugBank database for hERG blockers using topological Laplacian-assisted AI models	Nov 2, 2022	Drug Discovery	CodeCode Available
CCS Explorer: Relevance Prediction, Extractive Summarization, and Named Entity Recognition from Clinical Cohort Studies	Nov 1, 2022	ArticlesDrug Discovery	—Unverified
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery	Oct 31, 2022	Drug DiscoveryUncertainty Quantification	—Unverified
Drug repositioning for Alzheimer's disease with transfer learning	Oct 27, 2022	Deep LearningDrug Discovery	—Unverified
Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties	Oct 26, 2022	Drug DesignDrug Discovery	—Unverified
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES	Oct 22, 2022	DiversityDrug Discovery	—Unverified
A Methodology for the Prediction of Drug Target Interaction using CDK Descriptors	Oct 20, 2022	Drug DiscoveryPrediction	—Unverified
Multibody molecular docking on a quantum annealer	Oct 20, 2022	Drug DiscoveryMolecular Docking	—Unverified
Structure-based drug design with geometric deep learning	Oct 19, 2022	Deep LearningDrug Design	—Unverified
PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction	Oct 18, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified
Industry-Scale Orchestrated Federated Learning for Drug Discovery	Oct 17, 2022	Drug DiscoveryFederated Learning	—Unverified
A Transformer-based Generative Model for De Novo Molecular Design	Oct 17, 2022	Drug Discoveryvalid	—Unverified
Conditional Neural Processes for Molecules	Oct 17, 2022	Bayesian OptimizationBenchmarking	—Unverified
Substructure-Atom Cross Attention for Molecular Representation Learning	Oct 15, 2022	Drug DiscoveryGraph Neural Network	—Unverified
Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties	Oct 14, 2022	Drug DiscoveryTransfer Learning	CodeCode Available
Scalable lipid droplet microarray fabrication, validation, and screening	Oct 13, 2022	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
Modular Flows: Differential Molecular Generation	Oct 12, 2022	Density EstimationDrug Discovery	—Unverified
E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking	Oct 12, 2022	Drug DiscoveryProtein Structure Prediction	—Unverified
Antibody Representation Learning for Drug Discovery	Oct 5, 2022	Drug DiscoveryLanguage Modelling	—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