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 551–600 of 1337 papers

Title	Date	Tasks	Status
DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations	Sep 25, 2019	Computational chemistryDrug Discovery	—Unverified
HeTriNet: Heterogeneous Graph Triplet Attention Network for Drug-Target-Disease Interaction	Nov 30, 2023	Drug DiscoveryTriplet	—Unverified
Deep Mapper: Efficient Visualization of Plausible Conformational Pathways	Feb 29, 2024	Drug DiscoveryTopological Data Analysis	—Unverified
Automating reward function configuration for drug design	Dec 15, 2023	Drug DesignDrug Discovery	—Unverified
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery	May 17, 2025	Drug DiscoveryFew-Shot Learning	—Unverified
HeMeNet: Heterogeneous Multichannel Equivariant Network for Protein Multitask Learning	Apr 2, 2024	Drug DiscoveryGraph Neural Network	—Unverified
Hierarchical Functional Group Ranking via IUPAC Name Analysis for Drug Discovery: A Case Study on TDP1 Inhibitors	Mar 7, 2025	Drug Discovery	—Unverified
How Molecules Impact Cells: Unlocking Contrastive PhenoMolecular Retrieval	Sep 10, 2024	Contrastive LearningDrug Discovery	—Unverified
Deep Learning Prediction of Adverse Drug Reactions Using Open TG-GATEs and FAERS Databases	Oct 12, 2020	Drug Discovery	—Unverified
Automatically Labeling $200B Life-Saving Datasets: A Large Clinical Trial Outcome Benchmark	Jun 13, 2024	Drug DiscoveryLarge Language Model	—Unverified
Deep Learning Methods for Small Molecule Drug Discovery: A Survey	Mar 1, 2023	Deep LearningDrug Discovery	—Unverified
Deep Learning in Computational Biology: Advancements, Challenges, and Future Outlook	Oct 2, 2023	Deep LearningDrug Discovery	—Unverified
Automated Architecture Search for Brain-inspired Hyperdimensional Computing	Feb 11, 2022	Drug Discovery	—Unverified
Adaptive Sampling for Discovery	May 30, 2022	Decision MakingDrug Discovery	—Unverified
Deep Learning for Virtual Screening: Five Reasons to Use ROC Cost Functions	Jun 25, 2020	BenchmarkingDrug Discovery	—Unverified
Deep Learning for Estimating Synaptic Health of Primary Neuronal Cell Culture	Aug 29, 2019	Binary ClassificationClassification	—Unverified
Deep learning analysis of intracranial EEG for recognizing drug effects and mechanisms of action	Sep 28, 2020	Drug DiscoveryEEG	—Unverified
AutoLoop: a novel autoregressive deep learning method for protein loop prediction with high accuracy	May 6, 2025	Drug DiscoveryProtein Structure Prediction	—Unverified
Adaptive Deep Kernel Learning	May 28, 2019	BenchmarkingDrug Discovery	—Unverified
ParasNet: Fast Parasites Detection with Neural Networks	Feb 26, 2020	Deep LearningDrug Discovery	—Unverified
DeepIso: A Deep Learning Model for Peptide Feature Detection	Dec 9, 2017	Deep LearningDrug Design	—Unverified
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design	Apr 2, 2024	Drug DesignDrug Discovery	—Unverified
AUTOCT: Automating Interpretable Clinical Trial Prediction with LLM Agents	Jun 4, 2025	Drug DiscoveryPrediction	—Unverified
DeepHE: Accurately Predicting Human Essential Genes based on Deep Learning	Feb 15, 2020	BIG-bench Machine LearningDeep Learning	—Unverified
A Morse Transform for Drug Discovery	Mar 6, 2025	Drug Discovery	—Unverified
A molecular generative model with genetic algorithm and tree search for cancer samples	Dec 16, 2021	Drug Discovery	—Unverified
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction	Feb 22, 2025	AutoMLComputational chemistry	—Unverified
DeepGeneMD: A Joint Deep Learning Model for Extracting Gene Mutation-Disease Knowledge from PubMed Literature	Nov 1, 2019	Drug DiscoveryMulti-Task Learning	—Unverified
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges	Jun 28, 2023	Computational chemistryDeep Learning	—Unverified
Hallucinations Can Improve Large Language Models in Drug Discovery	Jan 23, 2025	Drug DiscoveryHallucination	—Unverified
Hashing based Contrastive Learning for Virtual Screening	Jul 29, 2024	Contrastive LearningDrug Discovery	—Unverified
DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences	Nov 6, 2018	Drug DiscoveryPrediction	—Unverified
ADAGE: Active Defenses Against GNN Extraction	Feb 27, 2025	DiversityDrug Discovery	—Unverified
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks	Sep 24, 2018	Conformal PredictionDeep Learning	—Unverified
A Modular Open Source Framework for Genomic Variant Calling	Nov 18, 2024	Drug DiscoveryImage Generation	—Unverified
Deep asymmetric mixture model for unsupervised cell segmentation	Jun 3, 2024	Cell SegmentationDrug Discovery	—Unverified
Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations	Jun 8, 2021	Drug DiscoveryTopological Data Analysis	—Unverified
A Minimal-Input Multilayer Perceptron for Predicting Drug-Drug Interactions Without Knowledge of Drug Structure	May 20, 2020	Drug Discovery	—Unverified
Deep2Lead: A distributed deep learning application for small molecule lead optimization	Aug 9, 2021	Drug Discovery	—Unverified
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization	Mar 7, 2024	Drug DesignDrug Discovery	—Unverified
Augmenting Control over Exploration Space in Molecular Dynamics Simulators to Streamline De Novo Analysis through Generative Control Policies	Jun 26, 2023	Drug DiscoveryInductive Bias	—Unverified
Graph Representation Learning for Interactive Biomolecule Systems	Apr 5, 2023	Deep LearningDrug Discovery	—Unverified
Decoding Interpretable Logic Rules from Neural Networks	Jan 14, 2025	Autonomous DrivingDrug Discovery	—Unverified
Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design	May 10, 2023	Data AugmentationDrug Discovery	—Unverified
Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners	Dec 15, 2024	Drug DesignDrug Discovery	—Unverified
A Methodology for the Prediction of Drug Target Interaction using CDK Descriptors	Oct 20, 2022	Drug DiscoveryPrediction	—Unverified
GraphPrint: Extracting Features from 3D Protein Structure for Drug Target Affinity Prediction	Jul 15, 2024	Drug Discovery	—Unverified
Attention-guided Quality Assessment for Automated Cryo-EM Grid Screening	Jul 10, 2020	Cryogenic Electron Microscopy (cryo-EM)Decision Making	—Unverified
A Bandit Approach to Multiple Testing with False Discovery Control	Sep 6, 2018	Drug Discovery	—Unverified
Current Methods for Drug Property Prediction in the Real World	Jul 25, 2023	Decision MakingDeep Learning	—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