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 501–550 of 1337 papers

Title	Date	Tasks	Status	Hype
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization	Feb 5, 2024	Bayesian OptimizationDrug Discovery	CodeCode Available	1
Enhancing Neural Subset Selection: Integrating Background Information into Set Representations	Feb 5, 2024	Drug Discovery	—Unverified	0
Graph Multi-Similarity Learning for Molecular Property Prediction	Jan 31, 2024	AttributeContrastive Learning	—Unverified	0
A large dataset curation and benchmark for drug target interaction	Jan 30, 2024	Drug Discovery	—Unverified	0
Fast Dual-Regularized Autoencoder for Sparse Biological Data	Jan 30, 2024	Drug DiscoveryMatrix Completion	—Unverified	0
Unveiling Molecular Moieties through Hierarchical Grad-CAM Graph Explainability	Jan 29, 2024	Drug DiscoveryExplainable artificial intelligence	CodeCode Available	0
A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics	Jan 26, 2024	Drug Discovery	CodeCode Available	1
PepGB: Facilitating peptide drug discovery via graph neural networks	Jan 26, 2024	Contrastive LearningDrug Discovery	—Unverified	0
Improving Antibody Humanness Prediction using Patent Data	Jan 25, 2024	Contrastive LearningDrug Discovery	CodeCode Available	1
Graph Diffusion Transformers for Multi-Conditional Molecular Generation	Jan 24, 2024	DecoderDenoising	CodeCode Available	2
PepHarmony: A Multi-View Contrastive Learning Framework for Integrated Sequence and Structure-Based Peptide Encoding	Jan 21, 2024	Contrastive LearningDrug Discovery	CodeCode Available	0
MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts	Jan 21, 2024	Drug DiscoveryLanguage Modeling	CodeCode Available	1
FIMBA: Evaluating the Robustness of AI in Genomics via Feature Importance Adversarial Attacks	Jan 19, 2024	Decision MakingDrug Discovery	CodeCode Available	0
Machine Learning Modeling Of SiRNA Structure-Potency Relationship With Applications Against Sars-Cov-2 Spike Gene	Jan 18, 2024	Drug Discovery	—Unverified	0
Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMs	Jan 15, 2024	Drug DesignDrug Discovery	CodeCode Available	0
TwinBooster: Synergising Large Language Models with Barlow Twins and Gradient Boosting for Enhanced Molecular Property Prediction	Jan 9, 2024	Drug DiscoveryLanguage Modeling	CodeCode Available	0
Advancing bioinformatics with large language models: components, applications and perspectives	Jan 8, 2024	Drug Discovery	—Unverified	0
Uncertainty Quantification on Clinical Trial Outcome Prediction	Jan 7, 2024	Decision MakingDrug Discovery	CodeCode Available	1
Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry	Jan 7, 2024	Data AugmentationDrug Discovery	CodeCode Available	2
Can Large Language Models Understand Molecules?	Jan 5, 2024	Drug DiscoveryLanguage Modelling	CodeCode Available	1
Accelerating Discovery of Novel and Bioactive Ligands With Pharmacophore-Informed Generative Models	Jan 2, 2024	Drug Discovery	—Unverified	0
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction	Dec 29, 2023	Deep LearningDrug Discovery	—Unverified	0
Hybrid quantum cycle generative adversarial network for small molecule generation	Dec 28, 2023	DiversityDrug Design	—Unverified	0
DrugAssist: A Large Language Model for Molecule Optimization	Dec 28, 2023	Drug DiscoveryLanguage Modeling	CodeCode Available	1
Molecular Property Prediction Based on Graph Structure Learning	Dec 28, 2023	Drug DiscoveryGraph Neural Network	—Unverified	0
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	0
DTIAM: A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms	Dec 23, 2023	Drug Discovery	CodeCode Available	1
FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise	Dec 20, 2023	Drug DiscoveryGraph Attention	—Unverified	0
Principled Weight Initialisation for Input-Convex Neural Networks	Dec 19, 2023	Drug Discovery	CodeCode Available	0
CLDR: Contrastive Learning Drug Response Models from Natural Language Supervision	Dec 17, 2023	Common Sense ReasoningContrastive Learning	CodeCode Available	0
CoCoGen: Physically-Consistent and Conditioned Score-based Generative Models for Forward and Inverse Problems	Dec 16, 2023	Drug Discovery	—Unverified	0
Automating reward function configuration for drug design	Dec 15, 2023	Drug DesignDrug Discovery	—Unverified	0
Morphological Profiling for Drug Discovery in the Era of Deep Learning	Dec 13, 2023	Cell SegmentationDeep Learning	—Unverified	0
PhenDiff: Revealing Subtle Phenotypes with Diffusion Models in Real Images	Dec 13, 2023	DiversityDrug Discovery	CodeCode Available	1
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction	Dec 12, 2023	Active LearningDrug Discovery	—Unverified	0
Learning to Denoise Biomedical Knowledge Graph for Robust Molecular Interaction Prediction	Dec 9, 2023	DenoisingDrug Discovery	CodeCode Available	0
Transition Path Sampling with Boltzmann Generator-based MCMC Moves	Dec 8, 2023	Drug Discovery	CodeCode Available	0
Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion	Dec 6, 2023	Drug Discovery	—Unverified	0
MATE-Pred: Multimodal Attention-based TCR-Epitope interaction Predictor	Dec 5, 2023	Drug Discovery	—Unverified	0
Protein Language Model-Powered 3D Ligand Binding Site Prediction from Protein Sequence	Dec 5, 2023	Drug DiscoveryGraph Neural Network	—Unverified	0
Multiscale Topology in Interactomic Network: From Transcriptome to Antiaddiction Drug Repurposing	Dec 3, 2023	Drug DiscoveryTopological Data Analysis	CodeCode Available	0
HeTriNet: Heterogeneous Graph Triplet Attention Network for Drug-Target-Disease Interaction	Nov 30, 2023	Drug DiscoveryTriplet	—Unverified	0
AI in Pharma for Personalized Sequential Decision-Making: Methods, Applications and Opportunities	Nov 30, 2023	Decision MakingDrug Discovery	—Unverified	0
NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs	Nov 29, 2023	Computational chemistryDrug Discovery	—Unverified	0
From Byte to Bench to Bedside: Molecular Dynamics Simulations and Drug Discovery	Nov 28, 2023	Drug DesignDrug Discovery	—Unverified	0
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures	Nov 28, 2023	Drug DiscoveryGraph Neural Network	—Unverified	0
Target-Free Compound Activity Prediction via Few-Shot Learning	Nov 27, 2023	Activity PredictionDrug Discovery	—Unverified	0
InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery	Nov 27, 2023	Drug DiscoveryMolecule Captioning	CodeCode Available	1
Everybody Needs a Little HELP: Explaining Graphs via Hierarchical Concepts	Nov 25, 2023	Drug DiscoveryTravel Time Estimation	CodeCode Available	0
Benchmarking Toxic Molecule Classification using Graph Neural Networks and Few Shot Learning	Nov 22, 2023	BenchmarkingDrug 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