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 601–650 of 1337 papers

Title	Date	Tasks	Status	Hype
HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery	Sep 22, 2023	Drug DesignDrug Discovery	—Unverified	0
Explainable Artificial Intelligence for Drug Discovery and Development -- A Comprehensive Survey	Sep 21, 2023	Drug DiscoveryExplainable artificial intelligence	—Unverified	0
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening	Sep 20, 2023	Active LearningBayesian Optimization	—Unverified	0
Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties	Sep 17, 2023	DecoderDrug Design	CodeCode Available	1
SAF: Smart Aggregation Framework for Revealing Atoms Importance Rank and Improving Prediction Rates in Drug Discovery	Sep 12, 2023	Activity PredictionDrug Discovery	—Unverified	0
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation	Sep 11, 2023	Active LearningDrug Discovery	CodeCode Available	1
A parameterised model for link prediction using node centrality and similarity measure based on graph embedding	Sep 11, 2023	Disease PredictionDrug Discovery	—Unverified	0
A compendium of data sources for data science, machine learning, and artificial intelligence	Sep 10, 2023	Drug Discovery	—Unverified	0
SegmentAnything helps microscopy images based automatic and quantitative organoid detection and analysis	Sep 8, 2023	Drug Discovery	CodeCode Available	1
A hybrid quantum-classical fusion neural network to improve protein-ligand binding affinity predictions for drug discovery	Sep 6, 2023	Drug DiscoveryPrediction	CodeCode Available	1
NeuroCADR: Drug Repurposing to Reveal Novel Anti-Epileptic Drug Candidates Through an Integrated Computational Approach	Sep 4, 2023	Drug Discovery	—Unverified	0
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction	Sep 4, 2023	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
Embracing Sex-specific Differences in Engineered Kidney Models for Enhanced Biological Understanding	Aug 29, 2023	Drug DiscoveryKidney Function	—Unverified	0
The CausalBench challenge: A machine learning contest for gene network inference from single-cell perturbation data	Aug 29, 2023	Drug Discovery	—Unverified	0
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction	Aug 25, 2023	Drug DiscoveryMolecular Property Prediction	—Unverified	0
Objective-Agnostic Enhancement of Molecule Properties via Multi-Stage VAE	Aug 24, 2023	Drug Discovery	—Unverified	0
Reconciling Inconsistent Molecular Structures from Biochemical Databases	Aug 24, 2023	Drug Discovery	—Unverified	0
Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions	Aug 17, 2023	Drug DiscoveryMeta-Learning	—Unverified	0
APACE: AlphaFold2 and advanced computing as a service for accelerated discovery in biophysics	Aug 15, 2023	Drug DiscoveryPrediction	CodeCode Available	0
Implementing Quantum Generative Adversarial Network (qGAN) and QCBM in Finance	Aug 15, 2023	Drug DiscoveryGenerative Adversarial Network	—Unverified	0
DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping	Aug 14, 2023	Drug DesignDrug Discovery	CodeCode Available	1
Implementation of The Future of Drug Discovery: QuantumBased Machine Learning Simulation (QMLS)	Aug 14, 2023	Drug Discovery	—Unverified	0
GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text	Aug 14, 2023	Drug DiscoveryImage Captioning	CodeCode Available	1
ChatGPT in Drug Discovery: A Case Study on Anti-Cocaine Addiction Drug Development with Chatbots	Aug 14, 2023	ChatbotDrug Discovery	—Unverified	0
Two Novel Approaches to Detect Community: A Case Study of Omicron Lineage Variants PPI Network	Aug 9, 2023	Drug Discovery	—Unverified	0
MicroBundleCompute: Automated segmentation, tracking, and analysis of subdomain deformation in cardiac microbundles	Aug 8, 2023	Drug Discovery	CodeCode Available	0
Extension of Transformational Machine Learning: Classification Problems	Aug 7, 2023	ClassificationDrug Discovery	—Unverified	0
Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network	Aug 4, 2023	Drug Discovery	—Unverified	0
ADRNet: A Generalized Collaborative Filtering Framework Combining Clinical and Non-Clinical Data for Adverse Drug Reaction Prediction	Aug 3, 2023	Collaborative FilteringDrug Discovery	CodeCode Available	0
Multitask Learning with No Regret: from Improved Confidence Bounds to Active Learning	Aug 3, 2023	Active LearningDrug Discovery	—Unverified	0
Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning	Aug 2, 2023	Drug DiscoveryRepresentation Learning	CodeCode Available	1
Leveraging Side Information for Ligand Conformation Generation using Diffusion-Based Approaches	Aug 2, 2023	DenoisingDrug Discovery	—Unverified	0
Machine Learning Small Molecule Properties in Drug Discovery	Aug 2, 2023	Decision MakingDrug Discovery	—Unverified	0
Developing novel ligands with enhanced binding affinity for the sphingosine 1-phosphate receptor 1 using machine learning	Jul 29, 2023	Drug Discovery	—Unverified	0
Artificial intelligence-aided protein engineering: from topological data analysis to deep protein language models	Jul 27, 2023	Drug DiscoveryProtein Structure Prediction	—Unverified	0
Current Methods for Drug Property Prediction in the Real World	Jul 25, 2023	Decision MakingDeep Learning	—Unverified	0
Compact & Capable: Harnessing Graph Neural Networks and Edge Convolution for Medical Image Classification	Jul 24, 2023	Drug DiscoveryGraph Attention	—Unverified	0
Fractional Denoising for 3D Molecular Pre-training	Jul 20, 2023	DenoisingDrug Discovery	CodeCode Available	1
Uncertainty Quantification for Molecular Property Predictions with Graph Neural Architecture Search	Jul 19, 2023	Decision MakingDrug Discovery	CodeCode Available	1
GraphCL-DTA: a graph contrastive learning with molecular semantics for drug-target binding affinity prediction	Jul 18, 2023	Contrastive LearningDrug Discovery	—Unverified	0
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats	Jul 17, 2023	Drug DiscoveryMolecular Docking	CodeCode Available	0
An Empirical Study of the Effectiveness of Using a Replay Buffer on Mode Discovery in GFlowNets	Jul 15, 2023	Drug DiscoveryReinforcement Learning (RL)	—Unverified	0
Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions	Jul 14, 2023	Domain AdaptationDrug Discovery	CodeCode Available	1
Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond	Jul 13, 2023	Drug DesignDrug Discovery	CodeCode Available	2
GRAN is superior to GraphRNN: node orderings, kernel- and graph embeddings-based metrics for graph generators	Jul 13, 2023	Drug DiscoveryGraph Embedding	CodeCode Available	0
Artificial Intelligence for Drug Discovery: Are We There Yet?	Jul 13, 2023	Drug Discovery	—Unverified	0
Multimodal Molecular Pretraining via Modality Blending	Jul 12, 2023	Drug Discoverymolecular representation	—Unverified	0
ChiENN: Embracing Molecular Chirality with Graph Neural Networks	Jul 5, 2023	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
GHOST: A Graph Neural Network Accelerator using Silicon Photonics	Jul 4, 2023	CPUDrug Discovery	—Unverified	0
CardiGraphormer: Unveiling the Power of Self-Supervised Learning in Revolutionizing Drug Discovery	Jul 3, 2023	Drug DiscoverySelf-Supervised Learning	—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