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 1051–1100 of 1337 papers

Title	Date	Tasks	Status	Hype
Equivariant message passing for the prediction of tensorial properties and molecular spectra	Feb 5, 2021	Drug Discovery	CodeCode Available	1
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2	Feb 1, 2021	Drug Discovery	—Unverified	0
Neural representation and generation for RNA secondary structures	Feb 1, 2021	DiversityDrug Discovery	—Unverified	0
BridgeDPI: A Novel Graph Neural Network for Predicting Drug-Protein Interactions	Jan 29, 2021	Drug DiscoveryGraph Neural Network	CodeCode Available	0
Drug and Disease Interpretation Learning with Biomedical Entity Representation Transformer	Jan 22, 2021	Drug DiscoveryMetric Learning	CodeCode Available	1
Chemistry42: An AI-based platform for de novo molecular design	Jan 22, 2021	Drug Discovery	—Unverified	0
Quantum Generative Models for Small Molecule Drug Discovery	Jan 9, 2021	Drug Discovery	CodeCode Available	1
Semi-supervised regression with skewed data via adversarially forcing the distribution of predicted values	Jan 1, 2021	Drug Discoveryregression	—Unverified	0
Molecule Optimization by Explainable Evolution	Jan 1, 2021	DiversityDrug Discovery	—Unverified	0
A Survey on Neural Network Interpretability	Dec 28, 2020	Drug DiscoverySurvey	—Unverified	0
Drug-Target Interaction Prediction via an Ensemble of Weighted Nearest Neighbors with Interaction Recovery	Dec 22, 2020	Drug DiscoveryPrediction	CodeCode Available	0
Learn molecular representations from large-scale unlabeled molecules for drug discovery	Dec 21, 2020	Drug DiscoveryGraph Neural Network	—Unverified	0
Biomedical Knowledge Graph Refinement and Completion using Graph Representation Learning and Top-K Similarity Measure	Dec 18, 2020	Drug DiscoveryGraph Representation Learning	—Unverified	0
Distance-aware Molecule Graph Attention Network for Drug-Target Binding Affinity Prediction	Dec 17, 2020	Drug DiscoveryGraph Attention	CodeCode Available	0
Molecular machine learning with conformer ensembles	Dec 15, 2020	BIG-bench Machine LearningDeep Learning	CodeCode Available	1
Bayesian neural network with pretrained protein embedding enhances prediction accuracy of drug-protein interaction	Dec 15, 2020	Bayesian InferenceDeep Learning	CodeCode Available	0
Molecular graph generation with Graph Neural Networks	Dec 14, 2020	Drug DiscoveryGraph Generation	—Unverified	0
Accelerating high-throughput virtual screening through molecular pool-based active learning	Dec 13, 2020	Active LearningBayesian Optimization	CodeCode Available	1
A Comparative Analysis of the Ensemble Methods for Drug Design	Dec 11, 2020	Drug DesignDrug Discovery	CodeCode Available	0
Factor Graph Molecule Network for Structure Elucidation	Dec 10, 2020	Drug DiscoveryRelational Reasoning	—Unverified	0
Utilising Graph Machine Learning within Drug Discovery and Development	Dec 9, 2020	BIG-bench Machine LearningDrug Discovery	—Unverified	0
A Deep Generative Model for Molecule Optimization via One Fragment Modification	Dec 8, 2020	Drug Discovery	CodeCode Available	1
Recursive Tree Grammar Autoencoders	Dec 3, 2020	DecoderDrug Discovery	CodeCode Available	0
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery	Dec 2, 2020	BIG-bench Machine LearningDrug Discovery	CodeCode Available	1
Transformer Query-Target Knowledge Discovery (TEND): Drug Discovery from CORD-19	Nov 28, 2020	Drug DiscoveryLanguage Modeling	—Unverified	0
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules	Nov 28, 2020	Drug DiscoveryUncertainty Quantification	CodeCode Available	1
CASTELO: Clustered Atom Subtypes aidEd Lead Optimization -- a combined machine learning and molecular modeling method	Nov 27, 2020	BIG-bench Machine LearningClustering	—Unverified	0
Molecular representation learning with language models and domain-relevant auxiliary tasks	Nov 26, 2020	Drug Discoverymolecular representation	CodeCode Available	1
Message Passing Networks for Molecules with Tetrahedral Chirality	Nov 24, 2020	Drug Discovery	CodeCode Available	1
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures	Nov 15, 2020	Drug DiscoveryFormation Energy	CodeCode Available	1
Cross-Modality Protein Embedding for Compound-Protein Affinity and Contact Prediction	Nov 14, 2020	Drug DiscoveryPrediction	—Unverified	0
COMO: A Pipeline for Multi-Omics Data Integration in Metabolic Modeling and Drug Discovery	Nov 4, 2020	Data IntegrationDrug Discovery	CodeCode Available	1
A biomimetic kidney tubule model	Nov 4, 2020	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified	0
TrimNet: learning molecular representation from triplet messages for biomedicine	Nov 4, 2020	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
Controlled Molecule Generator for Optimizing Multiple Chemical Properties	Oct 26, 2020	Drug DiscoveryProperty Prediction	CodeCode Available	0
Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models	Oct 17, 2020	Drug Discoveryvalid	CodeCode Available	1
Cross-Domain Few-Shot Learning by Representation Fusion	Oct 13, 2020	Cross-Domain Few-Shotcross-domain few-shot learning	CodeCode Available	1
Deep Learning Prediction of Adverse Drug Reactions Using Open TG-GATEs and FAERS Databases	Oct 12, 2020	Drug Discovery	—Unverified	0
Maximum Reward Formulation In Reinforcement Learning	Oct 8, 2020	Drug Discoveryreinforcement-learning	CodeCode Available	0
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization	Oct 5, 2020	Drug DiscoveryType prediction	CodeCode Available	1
End-to-End Differentiable Molecular Mechanics Force Field Construction	Oct 2, 2020	Computational chemistryDrug Discovery	CodeCode Available	1
Physics-Constrained Predictive Molecular Latent Space Discovery with Graph Scattering Variational Autoencoder	Sep 29, 2020	Drug Discoverymolecular representation	CodeCode Available	0
Deep learning analysis of intracranial EEG for recognizing drug effects and mechanisms of action	Sep 28, 2020	Drug DiscoveryEEG	—Unverified	0
Viroinformatics-based investigation of SARS-CoV-2 core proteins for potential therapeutic targets	Sep 27, 2020	Drug Discovery	—Unverified	0
DTI-SNNFRA: Drug-Target interaction prediction by shared nearest neighbors and fuzzy-rough approximation	Sep 22, 2020	ClusteringDrug Discovery	—Unverified	0
Generate Novel Molecules With Target Properties Using Conditional Generative Models	Sep 15, 2020	DecoderDrug Discovery	—Unverified	0
Scaffold-constrained molecular generation	Sep 15, 2020	Drug DesignDrug Discovery	—Unverified	0
About Graph Degeneracy, Representation Learning and Scalability	Sep 4, 2020	Drug DiscoveryEdge Detection	CodeCode Available	0
Analysis of the Results of Metadynamics Simulations by metadynminer and metadynminer3d	Aug 22, 2020	Drug Discovery	—Unverified	0
PIGNet: A physics-informed deep learning model toward generalized drug-target interaction predictions	Aug 22, 2020	Drug Discovery	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