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 951–1000 of 1337 papers

Title	Date	Tasks	Status	Hype
Fragment-based Sequential Translation for Molecular Optimization	Oct 26, 2021	Drug DiscoveryReinforcement Learning (RL)	—Unverified	0
Meta-learning with an Adaptive Task Scheduler	Oct 26, 2021	Drug DiscoveryMeta-Learning	CodeCode Available	1
GeneDisco: A Benchmark for Experimental Design in Drug Discovery	Oct 22, 2021	Active LearningDrug Discovery	CodeCode Available	1
Improved Drug-target Interaction Prediction with Intermolecular Graph Transformer	Oct 14, 2021	Drug DiscoveryMolecular Docking	—Unverified	0
Relative Molecule Self-Attention Transformer	Oct 12, 2021	Drug DiscoveryProperty Prediction	CodeCode Available	1
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design	Oct 12, 2021	Drug Discovery	CodeCode Available	1
Unifying Likelihood-free Inference with Black-box Optimization and Beyond	Oct 6, 2021	Drug Discovery	—Unverified	0
Geometric Transformers for Protein Interface Contact Prediction	Oct 6, 2021	Drug DiscoveryPrediction	CodeCode Available	1
Top-N: Equivariant set and graph generation without exchangeability	Oct 5, 2021	Drug DiscoveryGenerative Adversarial Network	CodeCode Available	0
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design	Oct 5, 2021	Deep Reinforcement LearningDrug Design	—Unverified	0
DRP-VEM: Drug repositioning prediction using voting ensemble	Oct 1, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified	0
Differentiable Scaffolding Tree for Molecule Optimization	Sep 29, 2021	Combinatorial OptimizationDrug Discovery	—Unverified	0
MOG: Molecular Out-of-distribution Generation with Energy-based Models	Sep 29, 2021	Drug DiscoveryOut of Distribution (OOD) Detection	—Unverified	0
GraphEBM: Towards Permutation Invariant and Multi-Objective Molecular Graph Generation	Sep 29, 2021	Drug DiscoveryGraph Generation	—Unverified	0
G^3: Representation Learning and Generation for Geometric Graphs	Sep 29, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified	0
Interpreting Molecule Generative Models for Interactive Molecule Discovery	Sep 29, 2021	Drug Discovery	—Unverified	0
Generating Realistic 3D Molecules with an Equivariant Conditional Likelihood Model	Sep 29, 2021	3D geometryDrug Discovery	—Unverified	0
Metric Learning on Temporal Graphs via Few-Shot Examples	Sep 29, 2021	Drug DiscoveryGraph Classification	—Unverified	0
Generating Antimicrobial Peptides from Latent Secondary Structure Space	Sep 29, 2021	Drug Discovery	—Unverified	0
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries	Sep 29, 2021	Computational chemistryConformal Prediction	—Unverified	0
Stacked Ensemble Machine Learning for Range-Separation Parameters	Sep 24, 2021	DiversityDrug Discovery	CodeCode Available	0
Improving Hit-finding: Multilabel Neural Architecture with DEL	Sep 24, 2021	Drug Discovery	—Unverified	0
Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production	Sep 24, 2021	Bayesian OptimizationDrug Discovery	CodeCode Available	0
Regression modeling on DNA encoded libraries	Sep 24, 2021	Drug DiscoveryGraph Neural Network	—Unverified	0
Multi-task Learning with Domain Knowledge for Molecular Property Prediction	Sep 24, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified	0
Optimal Decision Making in High-Throughput Virtual Screening Pipelines	Sep 23, 2021	Decision MakingDrug Discovery	—Unverified	0
Improved antibody structure prediction by deep learning of side chain conformations	Sep 22, 2021	Deep LearningDrug Discovery	CodeCode Available	0
Differentiable Scaffolding Tree for Molecular Optimization	Sep 22, 2021	Combinatorial OptimizationDrug Discovery	—Unverified	0
An Interpretable Framework for Drug-Target Interaction with Gated Cross Attention	Sep 17, 2021	Drug DiscoveryPrediction	—Unverified	0
The Neural Metric Factorization for Computational Drug Repositioning	Sep 16, 2021	Common Sense ReasoningDrug Discovery	—Unverified	0
SLAW: Scaled Loss Approximate Weighting for Efficient Multi-Task Learning	Sep 16, 2021	Drug DiscoveryMulti-Task Learning	CodeCode Available	1
Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery	Sep 10, 2021	Drug DiscoveryGraph Sampling	—Unverified	0
PUResNet: prediction of protein-ligand binding sites using deep residual neural network	Sep 8, 2021	Drug Discovery	CodeCode Available	1
Machine learning modeling of family wide enzyme-substrate specificity screens	Sep 8, 2021	BIG-bench Machine LearningDrug Discovery	CodeCode Available	1
Characterizing interdisciplinarity in drug research: a translational science perspective	Sep 4, 2021	Drug Discovery	—Unverified	0
Ligand-induced protein dynamics differences correlate with protein-ligand binding affinities: An unsupervised deep learning approach	Sep 3, 2021	Dimensionality ReductionDrug Discovery	—Unverified	0
Machine learning on DNA-encoded library count data using an uncertainty-aware probabilistic loss function	Aug 27, 2021	DenoisingDrug Discovery	CodeCode Available	1
Hybrid quantum-classical machine learning for generative chemistry and drug design	Aug 26, 2021	Drug DesignDrug Discovery	—Unverified	0
C5T5: Controllable Generation of Organic Molecules with Transformers	Aug 23, 2021	Drug Discoverymolecular representation	CodeCode Available	1
Neuromodulators in food ingredients: insights from network pharmacological evaluation of Ayurvedic herbs	Aug 22, 2021	Drug DiscoveryManagement	—Unverified	0
Modeling Protein Using Large-scale Pretrain Language Model	Aug 17, 2021	Drug DiscoveryLanguage Modeling	CodeCode Available	1
Network medicine in ovarian cancer: Topological properties to drug discovery	Aug 15, 2021	Drug Discovery	—Unverified	0
Deep2Lead: A distributed deep learning application for small molecule lead optimization	Aug 9, 2021	Drug Discovery	—Unverified	0
Geometric Deep Learning on Molecular Representations	Jul 26, 2021	Deep LearningDrug Discovery	—Unverified	0
Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity	Jul 21, 2021	Drug DiscoveryGraph Attention	CodeCode Available	1
Machine Learning and Deep Learning Methods for Building Intelligent Systems in Medicine and Drug Discovery: A Comprehensive Survey	Jul 19, 2021	BIG-bench Machine LearningDeep Learning	—Unverified	0
FANCA: In-Silico deleterious mutation analysis for early prediction of leukemia	Jul 19, 2021	Drug Discovery	—Unverified	0
Property-Aware Relation Networks for Few-Shot Molecular Property Prediction	Jul 16, 2021	Drug DiscoveryGraph Learning	—Unverified	0
Medical Imaging with Deep Learning for COVID- 19 Diagnosis: A Comprehensive Review	Jul 13, 2021	Computed Tomography (CT)COVID-19 Diagnosis	—Unverified	0
A Point Cloud-Based Deep Learning Strategy for Protein-Ligand Binding Affinity Prediction	Jul 9, 2021	Drug DiscoveryProtein-Ligand Affinity Prediction	—Unverified	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