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 851–900 of 1337 papers

Title	Date	Tasks	Status
Empowering Counterfactual Reasoning over Graph Neural Networks through Inductivity	Jun 7, 2023	counterfactualCounterfactual Explanation	CodeCode Available
XInsight: Revealing Model Insights for GNNs with Flow-based Explanations	Jun 7, 2023	Drug DiscoveryGraph Classification	—Unverified
Retrosynthesis Prediction with Local Template Retrieval	Jun 7, 2023	Drug DiscoveryPrediction	—Unverified
GSHOT: Few-shot Generative Modeling of Labeled Graphs	Jun 6, 2023	Drug DiscoveryFew-Shot Learning	CodeCode Available
Doubly Stochastic Graph-based Non-autoregressive Reaction Prediction	Jun 5, 2023	DecoderDrug Discovery	—Unverified
Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI	Jun 3, 2023	Drug Discovery	CodeCode Available
Symmetric Replay Training: Enhancing Sample Efficiency in Deep Reinforcement Learning for Combinatorial Optimization	Jun 2, 2023	Combinatorial OptimizationDeep Reinforcement Learning	CodeCode Available
A Survey on Explainability of Graph Neural Networks	Jun 2, 2023	Drug DiscoveryRecommendation Systems	—Unverified
Causal Intervention for Measuring Confidence in Drug-Target Interaction Prediction	May 31, 2023	Drug DiscoveryGraph Embedding	—Unverified
MAGNet: Motif-Agnostic Generation of Molecules from Shapes	May 30, 2023	Drug Discovery	—Unverified
PubChemQC B3LYP/6-31G//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G calculations	May 29, 2023	Drug Discovery	CodeCode Available
Drugst.One -- A plug-and-play solution for online systems medicine and network-based drug repurposing	May 24, 2023	Drug Discovery	—Unverified
DrugChat: Towards Enabling ChatGPT-Like Capabilities on Drug Molecule Graphs	May 18, 2023	Drug DiscoveryGraph Neural Network	CodeCode Available
Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design	May 10, 2023	Data AugmentationDrug Discovery	—Unverified
Biophysical Model for Signal-Embedded Droplet Soaking into 2D Cell Culture	May 10, 2023	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
A Latent Diffusion Model for Protein Structure Generation	May 6, 2023	Drug Discoverymodel	—Unverified
Structure-Function Dynamics Hybrid Modeling: RNA Degradation	May 6, 2023	Drug Discovery	—Unverified
Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks	May 4, 2023	Active LearningDrug Design	—Unverified
MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction	May 3, 2023	Drug DiscoveryMolecular Property Prediction	—Unverified
ALMERIA: Boosting pairwise molecular contrasts with scalable methods	Apr 28, 2023	Activity PredictionDrug Discovery	—Unverified
MUDiff: Unified Diffusion for Complete Molecule Generation	Apr 28, 2023	3D geometryDrug Discovery	—Unverified
Multidimensional Uncertainty Quantification for Deep Neural Networks	Apr 20, 2023	Decision MakingDrug Discovery	—Unverified
Towards Unified AI Drug Discovery with Multiple Knowledge Modalities	Apr 17, 2023	Drug DiscoveryKnowledge Graphs	—Unverified
Symbiotic Message Passing Model for Transfer Learning between Anti-Fungal and Anti-Bacterial Domains	Apr 14, 2023	Drug DiscoveryGraph Neural Network	—Unverified
Enhancing Model Learning and Interpretation Using Multiple Molecular Graph Representations for Compound Property and Activity Prediction	Apr 13, 2023	Activity PredictionDrug Discovery	—Unverified
An Equivariant Generative Framework for Molecular Graph-Structure Co-Design	Apr 12, 2023	3D geometryDrug Design	CodeCode Available
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery	Apr 11, 2023	Drug DiscoveryFederated Learning	—Unverified
Faster Lead Optimization Mapper Algorithm for Large-Scale Relative Free Energy Perturbation	Apr 10, 2023	Drug Discovery	CodeCode Available
Graph Representation Learning for Interactive Biomolecule Systems	Apr 5, 2023	Deep LearningDrug Discovery	—Unverified
The power of motifs as inductive bias for learning molecular distributions	Apr 4, 2023	Drug DiscoveryInductive Bias	—Unverified
Optimization of binding affinities in chemical space with generative pretrained transformer and deep reinforcement learning	Apr 3, 2023	Deep Reinforcement LearningDrug Discovery	CodeCode Available
A Survey on Federated Learning for the Healthcare Metaverse: Concepts, Applications, Challenges, and Future Directions	Apr 2, 2023	Drug DiscoveryEdge-computing	—Unverified
DSDP: A Blind Docking Strategy Accelerated by GPUs	Mar 16, 2023	Blind DockingDrug Discovery	—Unverified
Intelligent diagnostic scheme for lung cancer screening with Raman spectra data by tensor network machine learning	Mar 11, 2023	DiagnosticDrug Discovery	—Unverified
Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation?	Mar 8, 2023	Drug DesignDrug Discovery	—Unverified
Deep Learning Methods for Small Molecule Drug Discovery: A Survey	Mar 1, 2023	Deep LearningDrug Discovery	—Unverified
Machine-learning Repurposing of DrugBank Compounds for Opioid Use Disorder	Mar 1, 2023	Drug Discovery	CodeCode Available
GraphVF: Controllable Protein-Specific 3D Molecule Generation with Variational Flow	Feb 23, 2023	3D geometry3D Molecule Generation	CodeCode Available
Don't guess what's true: choose what's optimal. A probability transducer for machine-learning classifiers	Feb 21, 2023	Drug Discovery	—Unverified
Machine learning for the prediction of safe and biologically active organophosphorus molecules	Feb 21, 2023	Drug DesignDrug Discovery	—Unverified
A Survey of Trustworthy Federated Learning with Perspectives on Security, Robustness, and Privacy	Feb 21, 2023	Drug DiscoveryFederated Learning	—Unverified
Boosting Convolutional Neural Networks' Protein Binding Site Prediction Capacity Using SE(3)-invariant transformers, Transfer Learning and Homology-based Augmentation	Feb 20, 2023	Drug DiscoveryTransfer Learning	—Unverified
Index analysis: an approach to understand signal transduction with application to the EGFR signalling pathway	Feb 17, 2023	Drug Discovery	—Unverified
SupSiam: Non-contrastive Auxiliary Loss for Learning from Molecular Conformers	Feb 15, 2023	Activity PredictionDrug Discovery	—Unverified
Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation?	Feb 14, 2023	Deep LearningDrug Discovery	CodeCode Available
3D Molecular Generation via Virtual Dynamics	Feb 12, 2023	Drug DesignDrug Discovery	—Unverified
Linear-scaling kernels for protein sequences and small molecules outperform deep learning while providing uncertainty quantitation and improved interpretability	Feb 7, 2023	Data VisualizationDrug Discovery	CodeCode Available
Beyond Statistical Similarity: Rethinking Metrics for Deep Generative Models in Engineering Design	Feb 6, 2023	Drug DiscoveryLearning Theory	—Unverified
PASSerRank: Prediction of Allosteric Sites with Learning to Rank	Feb 2, 2023	Drug DiscoveryLearning-To-Rank	CodeCode Available
Predicting Molecule-Target Interaction by Learning Biomedical Network and Molecule Representations	Feb 2, 2023	Drug DiscoveryGraph Neural Network	—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