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 701–750 of 1337 papers

Title	Date	Tasks	Status
HeMeNet: Heterogeneous Multichannel Equivariant Network for Protein Multitask Learning	Apr 2, 2024	Drug DiscoveryGraph Neural Network	—Unverified
Is Meta-training Really Necessary for Molecular Few-Shot Learning ?	Apr 2, 2024	Drug DiscoveryFew-Shot Learning	—Unverified
Molecular Generative Adversarial Network with Multi-Property Optimization	Mar 29, 2024	Drug DiscoveryGenerative Adversarial Network	—Unverified
Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting	Mar 28, 2024	Drug Discovery	—Unverified
EndToEndML: An Open-Source End-to-End Pipeline for Machine Learning Applications	Mar 27, 2024	Drug Discovery	—Unverified
Grad-CAMO: Learning Interpretable Single-Cell Morphological Profiles from 3D Cell Painting Images	Mar 26, 2024	Drug DiscoveryRepresentation Learning	CodeCode Available
Bioinformatics and Biomedical Informatics with ChatGPT: Year One Review	Mar 22, 2024	ChatbotDrug Discovery	—Unverified
NaNa and MiGu: Semantic Data Augmentation Techniques to Enhance Protein Classification in Graph Neural Networks	Mar 21, 2024	Data AugmentationDrug Discovery	CodeCode Available
Exploring the Potential of Large Language Models in Graph Generation	Mar 21, 2024	Drug DiscoveryGraph Generation	—Unverified
Leap: molecular synthesisability scoring with intermediates	Mar 14, 2024	Drug Discovery	—Unverified
MolBind: Multimodal Alignment of Language, Molecules, and Proteins	Mar 13, 2024	Contrastive LearningDrug Discovery	—Unverified
Physics-informed generative real-time lens-free imaging	Mar 12, 2024	Drug DiscoveryImage Reconstruction	CodeCode Available
Advances of Deep Learning in Protein Science: A Comprehensive Survey	Mar 8, 2024	Deep LearningDrug Discovery	—Unverified
Bridging Text and Molecule: A Survey on Multimodal Frameworks for Molecule	Mar 7, 2024	Drug Discovery	—Unverified
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization	Mar 7, 2024	Drug DesignDrug Discovery	—Unverified
Confidence on the Focal: Conformal Prediction with Selection-Conditional Coverage	Mar 6, 2024	Conformal PredictionDrug Discovery	CodeCode Available
Drug Resistance Predictions Based on a Directed Flag Transformer	Mar 5, 2024	Drug Discovery	—Unverified
Deep Mapper: Efficient Visualization of Plausible Conformational Pathways	Feb 29, 2024	Drug DiscoveryTopological Data Analysis	—Unverified
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning	Feb 20, 2024	DenoisingDrug Discovery	—Unverified
An Autonomous Large Language Model Agent for Chemical Literature Data Mining	Feb 20, 2024	AI AgentDrug Discovery	—Unverified
A novel molecule generative model of VAE combined with Transformer for unseen structure generation	Feb 19, 2024	Drug DiscoveryLanguage Modelling	—Unverified
Generative AI for Controllable Protein Sequence Design: A Survey	Feb 16, 2024	Drug DiscoveryProtein Design	—Unverified
MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling	Feb 16, 2024	Active LearningActivity Prediction	—Unverified
Emerging Opportunities of Using Large Language Models for Translation Between Drug Molecules and Indications	Feb 14, 2024	Drug DiscoveryLanguage Modelling	—Unverified
Learning Interpretable Policies in Hindsight-Observable POMDPs through Partially Supervised Reinforcement Learning	Feb 14, 2024	Autonomous DrivingDeep Reinforcement Learning	—Unverified
Improving Molecule Generation and Drug Discovery with a Knowledge-enhanced Generative Model	Feb 13, 2024	Drug DiscoveryKnowledge Graph Embeddings	—Unverified
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search	Feb 12, 2024	CPUDrug Discovery	—Unverified
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey	Feb 11, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
Learning immune receptor representations with protein language models	Feb 6, 2024	DiversityDrug Discovery	—Unverified
Enhancing Neural Subset Selection: Integrating Background Information into Set Representations	Feb 5, 2024	Drug Discovery	—Unverified
Graph Multi-Similarity Learning for Molecular Property Prediction	Jan 31, 2024	AttributeContrastive Learning	—Unverified
Fast Dual-Regularized Autoencoder for Sparse Biological Data	Jan 30, 2024	Drug DiscoveryMatrix Completion	—Unverified
A large dataset curation and benchmark for drug target interaction	Jan 30, 2024	Drug Discovery	—Unverified
Unveiling Molecular Moieties through Hierarchical Grad-CAM Graph Explainability	Jan 29, 2024	Drug DiscoveryExplainable artificial intelligence	CodeCode Available
PepGB: Facilitating peptide drug discovery via graph neural networks	Jan 26, 2024	Contrastive LearningDrug Discovery	—Unverified
PepHarmony: A Multi-View Contrastive Learning Framework for Integrated Sequence and Structure-Based Peptide Encoding	Jan 21, 2024	Contrastive LearningDrug Discovery	CodeCode Available
FIMBA: Evaluating the Robustness of AI in Genomics via Feature Importance Adversarial Attacks	Jan 19, 2024	Decision MakingDrug Discovery	CodeCode Available
Machine Learning Modeling Of SiRNA Structure-Potency Relationship With Applications Against Sars-Cov-2 Spike Gene	Jan 18, 2024	Drug Discovery	—Unverified
Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMs	Jan 15, 2024	Drug DesignDrug Discovery	CodeCode Available
TwinBooster: Synergising Large Language Models with Barlow Twins and Gradient Boosting for Enhanced Molecular Property Prediction	Jan 9, 2024	Drug DiscoveryLanguage Modeling	CodeCode Available
Advancing bioinformatics with large language models: components, applications and perspectives	Jan 8, 2024	Drug Discovery	—Unverified
Accelerating Discovery of Novel and Bioactive Ligands With Pharmacophore-Informed Generative Models	Jan 2, 2024	Drug Discovery	—Unverified
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction	Dec 29, 2023	Deep LearningDrug Discovery	—Unverified
Hybrid quantum cycle generative adversarial network for small molecule generation	Dec 28, 2023	DiversityDrug Design	—Unverified
Molecular Property Prediction Based on Graph Structure Learning	Dec 28, 2023	Drug DiscoveryGraph Neural Network	—Unverified
ShennongAlpha: an AI-driven sharing and collaboration platform for intelligent curation, acquisition, and translation of natural medicinal material knowledge	Dec 27, 2023	Drug DiscoveryMachine Translation	CodeCode Available
FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise	Dec 20, 2023	Drug DiscoveryGraph Attention	—Unverified
Principled Weight Initialisation for Input-Convex Neural Networks	Dec 19, 2023	Drug Discovery	CodeCode Available
CLDR: Contrastive Learning Drug Response Models from Natural Language Supervision	Dec 17, 2023	Common Sense ReasoningContrastive Learning	CodeCode Available
CoCoGen: Physically-Consistent and Conditioned Score-based Generative Models for Forward and Inverse Problems	Dec 16, 2023	Drug Discovery	—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