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 1151–1200 of 1337 papers

Title	Date	Tasks	Status	Hype
Meta-Learning Initializations for Low-Resource Drug Discovery	Mar 12, 2020	Drug DiscoveryFew-Shot Learning	CodeCode Available	1
Directional Message Passing for Molecular Graphs	Mar 6, 2020	Drug DiscoveryFormation Energy	CodeCode Available	1
COVID-19 Docking Server: A meta server for docking small molecules, peptides and antibodies against potential targets of COVID-19	Feb 29, 2020	Drug Discovery	—Unverified	0
Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump	Feb 28, 2020	BIG-bench Machine LearningDrug Discovery	—Unverified	0
ParasNet: Fast Parasites Detection with Neural Networks	Feb 26, 2020	Deep LearningDrug Discovery	—Unverified	0
ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning	Feb 23, 2020	ArticlesDeep Learning	CodeCode Available	0
Communication-Efficient Edge AI: Algorithms and Systems	Feb 22, 2020	Drug Discoveryimage-classification	—Unverified	0
Molecule Attention Transformer	Feb 19, 2020	Drug DiscoveryProperty Prediction	CodeCode Available	1
The Synthesizability of Molecules Proposed by Generative Models	Feb 17, 2020	Drug Discovery	CodeCode Available	1
DeepHE: Accurately Predicting Human Essential Genes based on Deep Learning	Feb 15, 2020	BIG-bench Machine LearningDeep Learning	—Unverified	0
AGATHA: Automatic Graph-mining And Transformer based Hypothesis generation Approach	Feb 13, 2020	Drug DiscoveryGraph Mining	CodeCode Available	0
Predicting drug properties with parameter-free machine learning: Pareto-Optimal Embedded Modeling (POEM)	Feb 11, 2020	BIG-bench Machine LearningDrug Discovery	—Unverified	0
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery	Feb 10, 2020	Drug Discovery	—Unverified	0
Hierarchical Generation of Molecular Graphs using Structural Motifs	Feb 8, 2020	DecoderDrug Discovery	CodeCode Available	1
Multi-Objective Molecule Generation using Interpretable Substructures	Feb 8, 2020	DiversityDrug Design	CodeCode Available	2
A deep-learning view of chemical space designed to facilitate drug discovery	Feb 7, 2020	Design SynthesisDrug Discovery	—Unverified	0
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation	Jan 26, 2020	Density EstimationDrug Discovery	CodeCode Available	1
DEEPScreen: high performance drug–target interaction prediction with convolutional neural networks using 2-D structural compound representations	Jan 8, 2020	Drug DiscoveryMolecular Docking	CodeCode Available	1
A semi-supervised learning framework for quantitative structure-activity regression modelling	Jan 7, 2020	Drug Discoveryregression	—Unverified	0
Composing Molecules with Multiple Property Constraints	Jan 1, 2020	DiversityDrug Design	—Unverified	0
Learning to Navigate in Synthetically Accessible Chemical Space Using Reinforcement Learning	Jan 1, 2020	Drug DiscoveryNavigate	CodeCode Available	1
Explainable Deep Relational Networks for Predicting Compound-Protein Affinities and Contacts	Dec 29, 2019	BIG-bench Machine LearningDrug Discovery	—Unverified	0
TF3P: Three-dimensional Force Fields Fingerprint Learned by Deep Capsular Network	Dec 24, 2019	Drug Discovery	CodeCode Available	0
Black Box Recursive Translations for Molecular Optimization	Dec 21, 2019	Drug DiscoveryMolecular Graph Generation	—Unverified	0
Inference for Hit Enrichment Curves, with Applications to Drug Discovery	Dec 19, 2019	Drug Discovery	—Unverified	0
JAX, M.D.: A Framework for Differentiable Physics	Dec 9, 2019	Drug DiscoveryGPU	CodeCode Available	2
Graph-augmented Convolutional Networks on Drug-Drug Interactions Prediction	Dec 8, 2019	Drug DesignDrug Discovery	—Unverified	0
Drug-Target Indication Prediction by Integrating End-to-End Learning and Fingerprints	Dec 3, 2019	Deep LearningDrug Discovery	CodeCode Available	0
DeepAtom: A Framework for Protein-Ligand Binding Affinity Prediction	Dec 1, 2019	Drug DesignDrug Discovery	CodeCode Available	0
Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space	Nov 22, 2019	Drug Discovery	—Unverified	0
Chemical-protein Interaction Extraction via Gaussian Probability Distribution and External Biomedical Knowledge	Nov 21, 2019	Chemical-Protein Interaction ExtractionDrug Discovery	CodeCode Available	0
Three-dimensional cell culture model for hepatocytes opens a new avenue of real world research on liver	Nov 19, 2019	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified	0
AMPL: A Data-Driven Modeling Pipeline for Drug Discovery	Nov 13, 2019	BIG-bench Machine LearningDrug Discovery	CodeCode Available	0
Combining human cell line transcriptome analysis and Bayesian inference to build trustworthy machine learning models for prediction of animal toxicity in drug development	Nov 12, 2019	Bayesian InferenceDrug Discovery	—Unverified	0
SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery	Nov 12, 2019	Drug DiscoveryLanguage Modeling	CodeCode Available	0
Turning genome-wide association study findings into opportunities for drug repositioning	Nov 11, 2019	Drug Discovery	—Unverified	0
Coverage Guided Testing for Recurrent Neural Networks	Nov 5, 2019	Defect DetectionDrug Discovery	—Unverified	0
A Study of Data Pre-processing Techniques for Imbalanced Biomedical Data Classification	Nov 4, 2019	Drug Discoveryfeature selection	—Unverified	0
Trigger Word Detection and Thematic Role Identification via BERT and Multitask Learning	Nov 1, 2019	Drug DiscoveryMulti-Task Learning	—Unverified	0
DeepGeneMD: A Joint Deep Learning Model for Extracting Gene Mutation-Disease Knowledge from PubMed Literature	Nov 1, 2019	Drug DiscoveryMulti-Task Learning	—Unverified	0
Generative network complex (GNC) for drug discovery	Oct 31, 2019	DecoderDrug Discovery	—Unverified	0
Study of Deep Generative Models for Inorganic Chemical Compositions	Oct 25, 2019	Drug DiscoveryImage Generation	CodeCode Available	0
Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation	Oct 17, 2019	Bayesian OptimisationDecision Making	CodeCode Available	1
Oblique Decision Trees from Derivatives of ReLU Networks	Sep 30, 2019	Drug Discovery	CodeCode Available	1
Towards Interpretable Molecular Graph Representation Learning	Sep 25, 2019	Drug DiscoveryGraph Representation Learning	—Unverified	0
Antifragile and Robust Heteroscedastic Bayesian Optimisation	Sep 25, 2019	Bayesian OptimisationDecision Making	—Unverified	0
MODELLING BIOLOGICAL ASSAYS WITH ADAPTIVE DEEP KERNEL LEARNING	Sep 25, 2019	Drug Discovery	—Unverified	0
VIMPNN: A physics informed neural network for estimating potential energies of out-of-equilibrium systems	Sep 25, 2019	Drug Discovery	—Unverified	0
DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations	Sep 25, 2019	Computational chemistryDrug Discovery	—Unverified	0
JAX MD: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python	Sep 25, 2019	BIG-bench Machine LearningCPU	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