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 451–500 of 1337 papers

Title	Date	Tasks	Status	Hype
Drug-target interaction prediction by integrating heterogeneous information with mutual attention network	Apr 3, 2024	Drug DiscoveryGraph Attention	CodeCode Available	0
Is Meta-training Really Necessary for Molecular Few-Shot Learning ?	Apr 2, 2024	Drug DiscoveryFew-Shot Learning	—Unverified	0
HeMeNet: Heterogeneous Multichannel Equivariant Network for Protein Multitask Learning	Apr 2, 2024	Drug DiscoveryGraph Neural Network	—Unverified	0
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design	Apr 2, 2024	Drug DesignDrug Discovery	—Unverified	0
Molecular Generative Adversarial Network with Multi-Property Optimization	Mar 29, 2024	Drug DiscoveryGenerative Adversarial Network	—Unverified	0
Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-directed Molecular Generation	Mar 29, 2024	Drug Discoveryreinforcement-learning	CodeCode Available	1
FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose Generation	Mar 29, 2024	Blind DockingDrug Discovery	CodeCode Available	2
Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting	Mar 28, 2024	Drug Discovery	—Unverified	0
A Python library for efficient computation of molecular fingerprints	Mar 27, 2024	Drug DiscoveryMolecular Property Prediction	CodeCode Available	3
EndToEndML: An Open-Source End-to-End Pipeline for Machine Learning Applications	Mar 27, 2024	Drug Discovery	—Unverified	0
Grad-CAMO: Learning Interpretable Single-Cell Morphological Profiles from 3D Cell Painting Images	Mar 26, 2024	Drug DiscoveryRepresentation Learning	CodeCode Available	0
Bioinformatics and Biomedical Informatics with ChatGPT: Year One Review	Mar 22, 2024	ChatbotDrug Discovery	—Unverified	0
NaNa and MiGu: Semantic Data Augmentation Techniques to Enhance Protein Classification in Graph Neural Networks	Mar 21, 2024	Data AugmentationDrug Discovery	CodeCode Available	0
Exploring the Potential of Large Language Models in Graph Generation	Mar 21, 2024	Drug DiscoveryGraph Generation	—Unverified	0
Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model	Mar 20, 2024	Drug DiscoveryKnowledge Distillation	CodeCode Available	1
Forward Learning of Graph Neural Networks	Mar 16, 2024	Drug DiscoveryGraph Learning	CodeCode Available	1
An Improved Metric and Benchmark for Assessing the Performance of Virtual Screening Models	Mar 15, 2024	BenchmarkingDrug Discovery	CodeCode Available	1
Leap: molecular synthesisability scoring with intermediates	Mar 14, 2024	Drug Discovery	—Unverified	0
MolBind: Multimodal Alignment of Language, Molecules, and Proteins	Mar 13, 2024	Contrastive LearningDrug Discovery	—Unverified	0
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability	Mar 12, 2024	Drug Discovery	CodeCode Available	1
Physics-informed generative real-time lens-free imaging	Mar 12, 2024	Drug DiscoveryImage Reconstruction	CodeCode Available	0
3M-Diffusion: Latent Multi-Modal Diffusion for Language-Guided Molecular Structure Generation	Mar 11, 2024	DecoderDrug Discovery	CodeCode Available	1
Advances of Deep Learning in Protein Science: A Comprehensive Survey	Mar 8, 2024	Deep LearningDrug Discovery	—Unverified	0
Bridging Text and Molecule: A Survey on Multimodal Frameworks for Molecule	Mar 7, 2024	Drug Discovery	—Unverified	0
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization	Mar 7, 2024	Drug DesignDrug Discovery	—Unverified	0
GNN-VPA: A Variance-Preserving Aggregation Strategy for Graph Neural Networks	Mar 7, 2024	Drug Discovery	CodeCode Available	1
Confidence on the Focal: Conformal Prediction with Selection-Conditional Coverage	Mar 6, 2024	Conformal PredictionDrug Discovery	CodeCode Available	0
PPFlow: Target-aware Peptide Design with Torsional Flow Matching	Mar 5, 2024	Drug DesignDrug Discovery	CodeCode Available	2
Drug Resistance Predictions Based on a Directed Flag Transformer	Mar 5, 2024	Drug Discovery	—Unverified	0
SciAssess: Benchmarking LLM Proficiency in Scientific Literature Analysis	Mar 4, 2024	BenchmarkingDrug Discovery	CodeCode Available	2
Deep Mapper: Efficient Visualization of Plausible Conformational Pathways	Feb 29, 2024	Drug DiscoveryTopological Data Analysis	—Unverified	0
BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning	Feb 27, 2024	Drug DiscoveryForward reaction prediction	CodeCode Available	2
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design	Feb 26, 2024	AvgDrug Design	CodeCode Available	2
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning	Feb 20, 2024	DenoisingDrug Discovery	—Unverified	0
An Autonomous Large Language Model Agent for Chemical Literature Data Mining	Feb 20, 2024	AI AgentDrug Discovery	—Unverified	0
Text-Guided Molecule Generation with Diffusion Language Model	Feb 20, 2024	Drug DiscoveryLanguage Modeling	CodeCode Available	1
A novel molecule generative model of VAE combined with Transformer for unseen structure generation	Feb 19, 2024	Drug DiscoveryLanguage Modelling	—Unverified	0
Generative AI for Controllable Protein Sequence Design: A Survey	Feb 16, 2024	Drug DiscoveryProtein Design	—Unverified	0
MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling	Feb 16, 2024	Active LearningActivity Prediction	—Unverified	0
Emerging Opportunities of Using Large Language Models for Translation Between Drug Molecules and Indications	Feb 14, 2024	Drug DiscoveryLanguage Modelling	—Unverified	0
LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset	Feb 14, 2024	Drug Discovery	CodeCode Available	2
Learning Interpretable Policies in Hindsight-Observable POMDPs through Partially Supervised Reinforcement Learning	Feb 14, 2024	Autonomous DrivingDeep Reinforcement Learning	—Unverified	0
Improving Molecule Generation and Drug Discovery with a Knowledge-enhanced Generative Model	Feb 13, 2024	Drug DiscoveryKnowledge Graph Embeddings	—Unverified	0
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS	Feb 13, 2024	Drug Discovery	CodeCode Available	1
PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein Interaction Prediction	Feb 13, 2024	Drug Discovery	CodeCode Available	1
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search	Feb 12, 2024	CPUDrug Discovery	—Unverified	0
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey	Feb 11, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified	0
PLAPT: Protein-Ligand Binding Affinity Prediction Using Pretrained Transformers	Feb 8, 2024	Drug DiscoveryPrediction	CodeCode Available	2
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers	Feb 7, 2024	Drug DiscoveryGraph Learning	CodeCode Available	2
Learning immune receptor representations with protein language models	Feb 6, 2024	DiversityDrug Discovery	—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