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 301–325 of 1337 papers

Title	Date	Tasks	Status	Hype
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction	May 20, 2020	Drug DiscoveryExperimental Design	CodeCode Available	1
TransformerCPI: improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments	May 19, 2020	Drug Discovery	CodeCode Available	1
Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference	May 17, 2020	Computational EfficiencyDrug Discovery	CodeCode Available	1
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning	Apr 26, 2020	Drug DesignDrug Discovery	CodeCode Available	1
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction	Apr 23, 2020	Drug Discoverymolecular representation	CodeCode Available	1
DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction	Mar 31, 2020	Drug DiscoveryRepresentation Learning	CodeCode Available	1
Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors using deep neural networks	Mar 25, 2020	Drug Discovery	CodeCode Available	1
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
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
Hierarchical Generation of Molecular Graphs using Structural Motifs	Feb 8, 2020	DecoderDrug Discovery	CodeCode Available	1
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
Learning to Navigate in Synthetically Accessible Chemical Space Using Reinforcement Learning	Jan 1, 2020	Drug DiscoveryNavigate	CodeCode Available	1
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
Hierarchical Graph-to-Graph Translation for Molecules	Jun 11, 2019	DecoderDrug Discovery	CodeCode Available	1
A Bayesian Model of Dose-Response for Cancer Drug Studies	Jun 10, 2019	DenoisingDrug Discovery	CodeCode Available	1
Deep learning to generate in silico chemical property libraries and candidate molecules for small molecule identification in complex samples	May 21, 2019	Drug DiscoveryTransfer Learning	CodeCode Available	1
GuacaMol: Benchmarking Models for De Novo Molecular Design	Nov 22, 2018	BenchmarkingDrug Discovery	CodeCode Available	1
Junction Tree Variational Autoencoder for Molecular Graph Generation	Feb 12, 2018	Drug DiscoveryGraph Generation	CodeCode Available	1
Neural Message Passing for Quantum Chemistry	Apr 4, 2017	Drug DiscoveryFormation Energy	CodeCode Available	1
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks	Jan 5, 2017	Drug DesignDrug Discovery	CodeCode Available	1
Semi-Supervised Classification with Graph Convolutional Networks	Sep 9, 2016	Document ClassificationDrug Discovery	CodeCode Available	1

Show:10 25 50

← PrevPage 13 of 54Next →

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