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 1101–1150 of 1337 papers

Title	Date	Tasks	Status
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery	Mar 18, 2021	Drug DiscoveryGraph Neural Network	CodeCode Available
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds	Mar 11, 2021	Drug DiscoveryRepresentation Learning	—Unverified
Molecular modeling with machine-learned universal potential functions	Mar 6, 2021	Drug Discovery	—Unverified
Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers	Mar 4, 2021	Drug DiscoveryHybrid Machine Learning	CodeCode Available
Meta-Learning with Graph Neural Networks: Methods and Applications	Feb 27, 2021	Drug DiscoveryMeta-Learning	—Unverified
A mathematical modelling framework for the regulation of intra-cellular OCT4 in human pluripotent stem cells	Feb 25, 2021	Drug Discovery	—Unverified
Sequence-based deep learning antibody design for in silico antibody affinity maturation	Feb 21, 2021	Computational EfficiencyDrug Discovery	—Unverified
A Simple Unified Framework for High Dimensional Bandit Problems	Feb 18, 2021	Drug Discoveryparameter estimation	—Unverified
Few-shot Conformal Prediction with Auxiliary Tasks	Feb 17, 2021	Computational chemistryConformal Prediction	CodeCode Available
Spherical Message Passing for 3D Graph Networks	Feb 9, 2021	Drug DiscoveryRepresentation Learning	—Unverified
Neural representation and generation for RNA secondary structures	Feb 1, 2021	DiversityDrug Discovery	—Unverified
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2	Feb 1, 2021	Drug Discovery	—Unverified
BridgeDPI: A Novel Graph Neural Network for Predicting Drug-Protein Interactions	Jan 29, 2021	Drug DiscoveryGraph Neural Network	CodeCode Available
Chemistry42: An AI-based platform for de novo molecular design	Jan 22, 2021	Drug Discovery	—Unverified
Molecule Optimization by Explainable Evolution	Jan 1, 2021	DiversityDrug Discovery	—Unverified
Semi-supervised regression with skewed data via adversarially forcing the distribution of predicted values	Jan 1, 2021	Drug Discoveryregression	—Unverified
A Survey on Neural Network Interpretability	Dec 28, 2020	Drug DiscoverySurvey	—Unverified
Drug-Target Interaction Prediction via an Ensemble of Weighted Nearest Neighbors with Interaction Recovery	Dec 22, 2020	Drug DiscoveryPrediction	CodeCode Available
Learn molecular representations from large-scale unlabeled molecules for drug discovery	Dec 21, 2020	Drug DiscoveryGraph Neural Network	—Unverified
Biomedical Knowledge Graph Refinement and Completion using Graph Representation Learning and Top-K Similarity Measure	Dec 18, 2020	Drug DiscoveryGraph Representation Learning	—Unverified
Distance-aware Molecule Graph Attention Network for Drug-Target Binding Affinity Prediction	Dec 17, 2020	Drug DiscoveryGraph Attention	CodeCode Available
Bayesian neural network with pretrained protein embedding enhances prediction accuracy of drug-protein interaction	Dec 15, 2020	Bayesian InferenceDeep Learning	CodeCode Available
Molecular graph generation with Graph Neural Networks	Dec 14, 2020	Drug DiscoveryGraph Generation	—Unverified
A Comparative Analysis of the Ensemble Methods for Drug Design	Dec 11, 2020	Drug DesignDrug Discovery	CodeCode Available
Factor Graph Molecule Network for Structure Elucidation	Dec 10, 2020	Drug DiscoveryRelational Reasoning	—Unverified
Utilising Graph Machine Learning within Drug Discovery and Development	Dec 9, 2020	BIG-bench Machine LearningDrug Discovery	—Unverified
Recursive Tree Grammar Autoencoders	Dec 3, 2020	DecoderDrug Discovery	CodeCode Available
Transformer Query-Target Knowledge Discovery (TEND): Drug Discovery from CORD-19	Nov 28, 2020	Drug DiscoveryLanguage Modeling	—Unverified
CASTELO: Clustered Atom Subtypes aidEd Lead Optimization -- a combined machine learning and molecular modeling method	Nov 27, 2020	BIG-bench Machine LearningClustering	—Unverified
Cross-Modality Protein Embedding for Compound-Protein Affinity and Contact Prediction	Nov 14, 2020	Drug DiscoveryPrediction	—Unverified
A biomimetic kidney tubule model	Nov 4, 2020	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
Controlled Molecule Generator for Optimizing Multiple Chemical Properties	Oct 26, 2020	Drug DiscoveryProperty Prediction	CodeCode Available
Deep Learning Prediction of Adverse Drug Reactions Using Open TG-GATEs and FAERS Databases	Oct 12, 2020	Drug Discovery	—Unverified
Maximum Reward Formulation In Reinforcement Learning	Oct 8, 2020	Drug Discoveryreinforcement-learning	CodeCode Available
Physics-Constrained Predictive Molecular Latent Space Discovery with Graph Scattering Variational Autoencoder	Sep 29, 2020	Drug Discoverymolecular representation	CodeCode Available
Deep learning analysis of intracranial EEG for recognizing drug effects and mechanisms of action	Sep 28, 2020	Drug DiscoveryEEG	—Unverified
Viroinformatics-based investigation of SARS-CoV-2 core proteins for potential therapeutic targets	Sep 27, 2020	Drug Discovery	—Unverified
DTI-SNNFRA: Drug-Target interaction prediction by shared nearest neighbors and fuzzy-rough approximation	Sep 22, 2020	ClusteringDrug Discovery	—Unverified
Scaffold-constrained molecular generation	Sep 15, 2020	Drug DesignDrug Discovery	—Unverified
Generate Novel Molecules With Target Properties Using Conditional Generative Models	Sep 15, 2020	DecoderDrug Discovery	—Unverified
About Graph Degeneracy, Representation Learning and Scalability	Sep 4, 2020	Drug DiscoveryEdge Detection	CodeCode Available
Analysis of the Results of Metadynamics Simulations by metadynminer and metadynminer3d	Aug 22, 2020	Drug Discovery	—Unverified
A Systematic Assessment of Deep Learning Models for Molecule Generation	Aug 20, 2020	Deep LearningDrug Discovery	CodeCode Available
Generative chemistry: drug discovery with deep learning generative models	Aug 20, 2020	Deep LearningDrug Discovery	—Unverified
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization	Aug 14, 2020	Drug DiscoveryGraph Generation	—Unverified
Deep Inverse Reinforcement Learning for Structural Evolution of Small Molecules	Jul 24, 2020	Drug DiscoveryGenerative Adversarial Network	CodeCode Available
Few-shot link prediction via graph neural networks for Covid-19 drug-repurposing	Jul 20, 2020	Drug DiscoveryFew-Shot Learning	CodeCode Available
Visualizing Deep Graph Generative Models for Drug Discovery	Jul 20, 2020	Drug Discovery	CodeCode Available
Energy-based View of Retrosynthesis	Jul 14, 2020	Drug DiscoveryRetrosynthesis	—Unverified
BERT Learns (and Teaches) Chemistry	Jul 11, 2020	Drug Discovery	—Unverified

Show:10 25 50

← PrevPage 23 of 27Next →

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