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 751–800 of 1337 papers

Title	Date	Tasks	Status	Hype
SVSBI: Sequence-based virtual screening of biomolecular interactions	Dec 27, 2022	Drug DesignDrug Discovery	CodeCode Available	0
Structure-based drug discovery with deep learning	Dec 26, 2022	Deep LearningDrug Discovery	—Unverified	0
On How AI Needs to Change to Advance the Science of Drug Discovery	Dec 23, 2022	Drug DiscoveryProtein Structure Prediction	—Unverified	0
HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction	Dec 23, 2022	Drug DiscoveryProperty Prediction	CodeCode Available	1
Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing	Dec 21, 2022	Contrastive LearningDrug Design	CodeCode Available	2
GraphIX: Graph-based In silico XAI(explainable artificial intelligence) for drug repositioning from biopharmaceutical network	Dec 21, 2022	Drug DiscoveryExplainable artificial intelligence	—Unverified	0
Pushing the boundaries of molecular property prediction for drug discovery with multitask learning BERT enhanced by SMILES enumeration	Dec 15, 2022	Drug DiscoveryFeature Engineering	CodeCode Available	1
Hybrid Quantum Generative Adversarial Networks for Molecular Simulation and Drug Discovery	Dec 15, 2022	Drug Discovery	—Unverified	0
Economic impacts of AI-augmented R&D	Dec 15, 2022	Deep LearningDrug Discovery	—Unverified	0
Molecular Graph Generation by Decomposition and Reassembling	Dec 11, 2022	Drug DiscoveryGraph Generation	—Unverified	0
The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies	Dec 8, 2022	ArticlesChatbot	—Unverified	0
An open unified deep graph learning framework for discovering drug leads	Dec 6, 2022	BenchmarkingDrug Discovery	CodeCode Available	0
Reinforcement Learning for Molecular Dynamics Optimization: A Stochastic Pontryagin Maximum Principle Approach	Dec 6, 2022	Decision MakingDrug Discovery	CodeCode Available	0
Machine Learning Scoring Functions for Drug Discoveries from Experimental and Computer-Generated Protein-Ligand Structures: Towards Per-Target Scoring Functions	Dec 6, 2022	Drug Discovery	—Unverified	0
Improving Molecule Properties Through 2-Stage VAE	Dec 6, 2022	Drug Discovery	—Unverified	0
Energy-based Generative Models for Target-specific Drug Discovery	Dec 5, 2022	Drug Discovery	—Unverified	0
Accelerating Inverse Learning via Intelligent Localization with Exploratory Sampling	Dec 2, 2022	Drug Discovery	CodeCode Available	1
Biomedical NER for the Enterprise with Distillated BERN2 and the Kazu Framework	Dec 1, 2022	Drug DiscoveryNER	CodeCode Available	1
KGML-xDTD: A Knowledge Graph-based Machine Learning Framework for Drug Treatment Prediction and Mechanism Description	Nov 30, 2022	Drug Discovery	—Unverified	0
A Deep Learning Approach to the Prediction of Drug Side-Effects on Molecular Graphs	Nov 30, 2022	Drug Discovery	—Unverified	0
Reinforced Genetic Algorithm for Structure-based Drug Design	Nov 28, 2022	Combinatorial OptimizationDrug Design	CodeCode Available	1
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular Representation	Nov 25, 2022	Drug DiscoveryMolecular Property Prediction	CodeCode Available	0
Molecular Joint Representation Learning via Multi-modal Information	Nov 25, 2022	Drug DiscoveryGraph Neural Network	—Unverified	0
DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding	Nov 21, 2022	Drug Discovery	CodeCode Available	2
Variational Quantum Algorithms for Chemical Simulation and Drug Discovery	Nov 15, 2022	Drug DiscoveryProtein Folding	—Unverified	0
Drug-target affinity prediction method based on consistent expression of heterogeneous data	Nov 13, 2022	Drug Discovery	—Unverified	0
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery	Nov 7, 2022	Drug DiscoveryGraph Ranking	—Unverified	0
Application of Graph Neural Networks and graph descriptors for graph classification	Nov 7, 2022	ClassificationDrug Discovery	—Unverified	0
Recent Developments in Structure-Based Virtual Screening Approaches	Nov 6, 2022	Drug Discovery	—Unverified	0
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks	Nov 4, 2022	Drug Discovery	CodeCode Available	1
Multi-Fidelity Cost-Aware Bayesian Optimization	Nov 4, 2022	Bayesian OptimizationDrug Discovery	CodeCode Available	0
MolE: a molecular foundation model for drug discovery	Nov 3, 2022	Drug Discoverymodel	—Unverified	0
Virtual screening of DrugBank database for hERG blockers using topological Laplacian-assisted AI models	Nov 2, 2022	Drug Discovery	CodeCode Available	0
CCS Explorer: Relevance Prediction, Extractive Summarization, and Named Entity Recognition from Clinical Cohort Studies	Nov 1, 2022	ArticlesDrug Discovery	—Unverified	0
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery	Oct 31, 2022	Drug DiscoveryUncertainty Quantification	—Unverified	0
CausalBench: A Large-scale Benchmark for Network Inference from Single-cell Perturbation Data	Oct 31, 2022	Causal DiscoveryCausal Inference	CodeCode Available	1
Physics-aware Graph Neural Network for Accurate RNA 3D Structure Prediction	Oct 28, 2022	Drug DiscoveryGraph Neural Network	CodeCode Available	1
Drug repositioning for Alzheimer's disease with transfer learning	Oct 27, 2022	Deep LearningDrug Discovery	—Unverified	0
Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties	Oct 26, 2022	Drug DesignDrug Discovery	—Unverified	0
Multi-Objective GFlowNets	Oct 23, 2022	Active LearningDiversity	CodeCode Available	1
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES	Oct 22, 2022	DiversityDrug Discovery	—Unverified	0
A Methodology for the Prediction of Drug Target Interaction using CDK Descriptors	Oct 20, 2022	Drug DiscoveryPrediction	—Unverified	0
Multibody molecular docking on a quantum annealer	Oct 20, 2022	Drug DiscoveryMolecular Docking	—Unverified	0
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries	Oct 19, 2022	DecoderDrug Discovery	CodeCode Available	1
Structure-based drug design with geometric deep learning	Oct 19, 2022	Deep LearningDrug Design	—Unverified	0
PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction	Oct 18, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified	0
Generalizing in the Real World with Representation Learning	Oct 18, 2022	Drug DiscoveryRepresentation Learning	CodeCode Available	1
Conditional Neural Processes for Molecules	Oct 17, 2022	Bayesian OptimizationBenchmarking	—Unverified	0
A Transformer-based Generative Model for De Novo Molecular Design	Oct 17, 2022	Drug Discoveryvalid	—Unverified	0
Industry-Scale Orchestrated Federated Learning for Drug Discovery	Oct 17, 2022	Drug DiscoveryFederated Learning	—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