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 801–850 of 1337 papers

Title	Date	Tasks	Status	Hype
Substructure-Atom Cross Attention for Molecular Representation Learning	Oct 15, 2022	Drug DiscoveryGraph Neural Network	—Unverified	0
Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties	Oct 14, 2022	Drug DiscoveryTransfer Learning	CodeCode Available	0
Scalable lipid droplet microarray fabrication, validation, and screening	Oct 13, 2022	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified	0
Modular Flows: Differential Molecular Generation	Oct 12, 2022	Density EstimationDrug Discovery	—Unverified	0
E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking	Oct 12, 2022	Drug DiscoveryProtein Structure Prediction	—Unverified	0
Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design	Oct 11, 2022	Drug Discoveryvalid	CodeCode Available	2
Empowering Graph Representation Learning with Test-Time Graph Transformation	Oct 7, 2022	Drug DiscoveryGraph Representation Learning	CodeCode Available	1
MechRetro is a chemical-mechanism-driven graph learning framework for interpretable retrosynthesis prediction and pathway planning	Oct 6, 2022	Drug DiscoveryGraph Learning	CodeCode Available	1
AlphaFold Distillation for Protein Design	Oct 5, 2022	DiversityDrug Discovery	CodeCode Available	1
Antibody Representation Learning for Drug Discovery	Oct 5, 2022	Drug DiscoveryLanguage Modelling	—Unverified	0
A Framework for Large Scale Synthetic Graph Dataset Generation	Oct 4, 2022	BenchmarkingDataset Generation	—Unverified	0
Selection by Prediction with Conformal p-values	Oct 4, 2022	Decision MakingDrug Discovery	CodeCode Available	1
Social and environmental impact of recent developments in machine learning on biology and chemistry research	Oct 1, 2022	DiversityDrug Discovery	CodeCode Available	0
Equivariant Energy-Guided SDE for Inverse Molecular Design	Sep 30, 2022	3D Molecule GenerationDrug Discovery	CodeCode Available	2
Predicting Cellular Responses with Variational Causal Inference and Refined Relational Information	Sep 30, 2022	Causal Inferencecounterfactual	CodeCode Available	1
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning	Sep 30, 2022	Drug DiscoveryIn-Context Learning	CodeCode Available	1
Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning	Sep 29, 2022	Bayesian InferenceDecision Making	—Unverified	0
Improving Molecular Pretraining with Complementary Featurizations	Sep 29, 2022	Computational chemistryDrug Discovery	CodeCode Available	0
Causal inference in drug discovery and development	Sep 29, 2022	Causal InferenceDecision Making	—Unverified	0
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction	Sep 27, 2022	Drug DiscoveryGraph Generation	—Unverified	0
Unraveling Key Elements Underlying Molecular Property Prediction: A Systematic Study	Sep 26, 2022	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
VDDB: a comprehensive resource and machine learning platform for antiviral drug discovery	Sep 17, 2022	Activity PredictionDrug Discovery	—Unverified	0
ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery	Sep 16, 2022	Drug DiscoveryFairness	CodeCode Available	1
MLT-LE: predicting drug-target binding affinity with multi-task residual neural networks	Sep 13, 2022	Drug DiscoveryMulti-Task Learning	CodeCode Available	0
DeepNoise: Signal and Noise Disentanglement based on Classifying Fluorescent Microscopy Images via Deep Learning	Sep 13, 2022	DisentanglementDrug Discovery	CodeCode Available	1
Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design	Aug 30, 2022	DecoderDrug Design	CodeCode Available	1
HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention	Aug 30, 2022	Drug DesignDrug Discovery	CodeCode Available	1
Retrieval-based Controllable Molecule Generation	Aug 23, 2022	Drug DiscoveryRetrieval	CodeCode Available	1
Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery?	Aug 21, 2022	Drug Discovery	—Unverified	0
A biologically-inspired multi-modal evaluation of molecular generative machine learning	Aug 20, 2022	BenchmarkingDrug Discovery	—Unverified	0
From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep Learning	Aug 19, 2022	Drug DesignDrug Discovery	CodeCode Available	1
Improving Small Molecule Generation using Mutual Information Machine	Aug 18, 2022	AttributeDecoder	—Unverified	0
Widely Used and Fast De Novo Drug Design by a Protein Sequence-Based Reinforcement Learning Model	Aug 14, 2022	Drug DesignDrug Discovery	—Unverified	0
Cloud-Based Real-Time Molecular Screening Platform with MolFormer	Aug 13, 2022	Drug DiscoveryLanguage Modeling	—Unverified	0
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body Interactions	Aug 11, 2022	Computational chemistryDrug Discovery	—Unverified	0
Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables	Aug 10, 2022	DecoderDrug Discovery	CodeCode Available	1
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction	Aug 10, 2022	Computational chemistryDrug Discovery	CodeCode Available	1
Bridging the gap between target-based and cell-based drug discovery with a graph generative multi-task model	Aug 9, 2022	Drug Discovery	—Unverified	0
Comparison of semi-supervised learning methods for High Content Screening quality control	Aug 9, 2022	Drug DiscoveryTransfer Learning	—Unverified	0
An Optimal Likelihood Free Method for Biological Model Selection	Aug 3, 2022	Drug DiscoveryMath	—Unverified	0
Interpretable bilinear attention network with domain adaptation improves drug-target prediction	Aug 3, 2022	Domain AdaptationDrug Discovery	CodeCode Available	1
Graph neural networks for the prediction of molecular structure-property relationships	Jul 25, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified	0
RIBBON: Cost-Effective and QoS-Aware Deep Learning Model Inference using a Diverse Pool of Cloud Computing Instances	Jul 23, 2022	Bayesian OptimizationCloud Computing	—Unverified	0
Graph Neural Network Bandits	Jul 13, 2022	Drug DiscoveryGraph Neural Network	—Unverified	0
Does GNN Pretraining Help Molecular Representation?	Jul 13, 2022	Drug Discoverymolecular representation	—Unverified	0
AttentionSiteDTI: an interpretable graph-based model for drug-target interaction prediction using NLP sentence-level relation classification	Jul 12, 2022	Drug DiscoveryRelation Classification	CodeCode Available	1
Accelerating Material Design with the Generative Toolkit for Scientific Discovery	Jul 8, 2022	Drug DiscoveryMaterials Screening	CodeCode Available	2
Multi-scale Sinusoidal Embeddings Enable Learning on High Resolution Mass Spectrometry Data	Jul 6, 2022	Dimensionality ReductionDrug Discovery	—Unverified	0
Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction	Jul 6, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified	0
PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecular Generation	Jul 2, 2022	DiversityDrug Discovery	CodeCode Available	1

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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