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 1001–1050 of 1337 papers

Title	Date	Tasks	Status
Non-equilibrium molecular geometries in graph neural networks	Mar 7, 2022	3D geometryData Augmentation	—Unverified
A photonic chip-based machine learning approach for the prediction of molecular properties	Mar 3, 2022	BIG-bench Machine LearningComputational chemistry	—Unverified
CandidateDrug4Cancer: An Open Molecular Graph Learning Benchmark on Drug Discovery for Cancer	Mar 2, 2022	Drug DiscoveryGraph Learning	—Unverified
Interpretable Molecular Graph Generation via Monotonic Constraints	Feb 28, 2022	DisentanglementDrug Discovery	—Unverified
Equivariant Graph Attention Networks for Molecular Property Prediction	Feb 20, 2022	Drug DiscoveryGraph Attention	—Unverified
Modular multi-source prediction of drug side-effects with DruGNN	Feb 15, 2022	Drug Discovery	—Unverified
Learning to Discover Medicines	Feb 14, 2022	Drug DiscoveryKnowledge Graphs	—Unverified
Novel prediction methods for virtual drug screening	Feb 14, 2022	Drug DiscoveryPrediction	—Unverified
Automated Architecture Search for Brain-inspired Hyperdimensional Computing	Feb 11, 2022	Drug Discovery	—Unverified
Target-aware Molecular Graph Generation	Feb 10, 2022	Drug DiscoveryGraph Generation	—Unverified
Nonmyopic Multiclass Active Search with Diminishing Returns for Diverse Discovery	Feb 8, 2022	DiversityDrug Discovery	—Unverified
Interactivity: the missing link between virtual reality technology and drug discovery pipelines	Feb 8, 2022	Drug DesignDrug Discovery	—Unverified
Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning	Feb 1, 2022	Drug Discoveryreinforcement-learning	—Unverified
SUGAR: Efficient Subgraph-level Training via Resource-aware Graph Partitioning	Jan 31, 2022	Drug DiscoveryEdge-computing	—Unverified
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations	Jan 24, 2022	BenchmarkingDrug Discovery	CodeCode Available
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective	Jan 21, 2022	Drug DesignDrug Discovery	—Unverified
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor	Jan 21, 2022	Drug DesignDrug Discovery	—Unverified
Mitigating cold start problems in drug-target affinity prediction with interaction knowledge transferring	Jan 16, 2022	BIG-bench Machine LearningDrug Discovery	CodeCode Available
A robust kernel machine regression towards biomarker selection in multi-omics datasets of osteoporosis for drug discovery	Jan 13, 2022	Causal InferenceData Integration	—Unverified
Machine learning analysis of cocaine addiction informed by DAT, SERT, and NET-based interactome networks	Jan 1, 2022	Drug Discovery	CodeCode Available
Machine Learning-enhanced Efficient Spectroscopic Ellipsometry Modeling	Jan 1, 2022	BIG-bench Machine LearningDrug Discovery	—Unverified
Reversible Upper Confidence Bound Algorithm to Generate Diverse Optimized Candidates	Dec 30, 2021	Drug Discoveryreinforcement-learning	—Unverified
ToxTree: descriptor-based machine learning models for both hERG and Nav1.5 cardiotoxicity liability predictions	Dec 27, 2021	Binary ClassificationDrug Discovery	—Unverified
How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules	Dec 22, 2021	Drug Discovery	—Unverified
A molecular generative model with genetic algorithm and tree search for cancer samples	Dec 16, 2021	Drug Discovery	—Unverified
Multimodal Pre-Training Model for Sequence-based Prediction of Protein-Protein Interaction	Dec 9, 2021	Drug Discovery	—Unverified
Collective variable discovery in the age of machine learning: reality, hype and everything in between	Dec 6, 2021	Drug Discovery	—Unverified
Anchoring to Exemplars for Training Mixture-of-Expert Cell Embeddings	Dec 6, 2021	Drug DiscoveryGPU	—Unverified
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model	Dec 2, 2021	Drug Discovery	—Unverified
Towards understanding retrosynthesis by energy-based models	Dec 1, 2021	Drug DiscoveryRetrosynthesis	—Unverified
Functionally Regionalized Knowledge Transfer for Low-resource Drug Discovery	Dec 1, 2021	Drug DiscoveryMeta-Learning	—Unverified
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space	Nov 30, 2021	Drug DesignDrug Discovery	—Unverified
Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift	Nov 25, 2021	Drug Discovery	—Unverified
Explainable Biomedical Recommendations via Reinforcement Learning Reasoning on Knowledge Graphs	Nov 20, 2021	Drug DiscoveryKnowledge Graphs	—Unverified
Docking-based Virtual Screening with Multi-Task Learning	Nov 18, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
Scalable Variational Quantum Circuits for Autoencoder-based Drug Discovery	Nov 15, 2021	Drug DiscoveryQuantum Machine Learning	—Unverified
Improving Compound Activity Classification via Deep Transfer and Representation Learning	Nov 14, 2021	Drug DiscoveryRepresentation Learning	CodeCode Available
SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES	Nov 5, 2021	AllDrug Discovery	—Unverified
R-BERT-CNN: Drug-target interactions extraction from biomedical literature	Oct 31, 2021	ArticlesDrug Discovery	—Unverified
Learning physics confers pose-sensitivity in structure-based virtual screening	Oct 28, 2021	Drug DiscoverySensitivity	—Unverified
Fragment-based Sequential Translation for Molecular Optimization	Oct 26, 2021	Drug DiscoveryReinforcement Learning (RL)	—Unverified
Improved Drug-target Interaction Prediction with Intermolecular Graph Transformer	Oct 14, 2021	Drug DiscoveryMolecular Docking	—Unverified
Unifying Likelihood-free Inference with Black-box Optimization and Beyond	Oct 6, 2021	Drug Discovery	—Unverified
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
Top-N: Equivariant set and graph generation without exchangeability	Oct 5, 2021	Drug DiscoveryGenerative Adversarial Network	CodeCode Available
DRP-VEM: Drug repositioning prediction using voting ensemble	Oct 1, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
Interpreting Molecule Generative Models for Interactive Molecule Discovery	Sep 29, 2021	Drug Discovery	—Unverified
Metric Learning on Temporal Graphs via Few-Shot Examples	Sep 29, 2021	Drug DiscoveryGraph Classification	—Unverified
MOG: Molecular Out-of-distribution Generation with Energy-based Models	Sep 29, 2021	Drug DiscoveryOut of Distribution (OOD) Detection	—Unverified
GraphEBM: Towards Permutation Invariant and Multi-Objective Molecular Graph Generation	Sep 29, 2021	Drug DiscoveryGraph Generation	—Unverified

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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