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 651–700 of 1337 papers

Title	Date	Tasks	Status
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
HelixADMET: a robust and endpoint extensible ADMET system incorporating self-supervised knowledge transfer	May 17, 2022	Drug DiscoverySelf-Supervised Learning	—Unverified
HeMeNet: Heterogeneous Multichannel Equivariant Network for Protein Multitask Learning	Apr 2, 2024	Drug DiscoveryGraph Neural Network	—Unverified
A deep graph model for the signed interaction prediction in biological network	Jul 10, 2024	Drug DiscoveryTensor Decomposition	—Unverified
Collaborative Drug Discovery: Inference-level Data Protection Perspective	May 13, 2022	Drug DiscoveryPrivacy Preserving	—Unverified
HeTriNet: Heterogeneous Graph Triplet Attention Network for Drug-Target-Disease Interaction	Nov 30, 2023	Drug DiscoveryTriplet	—Unverified
Hierarchical Functional Group Ranking via IUPAC Name Analysis for Drug Discovery: A Case Study on TDP1 Inhibitors	Mar 7, 2025	Drug Discovery	—Unverified
COIN: Co-Cluster Infomax for Bipartite Graphs	May 31, 2022	Drug DiscoveryInformation Retrieval	—Unverified
Size Matters: Large Graph Generation with HiGGs	Jun 20, 2023	Drug DiscoveryGraph Generation	—Unverified
CoCoGen: Physically-Consistent and Conditioned Score-based Generative Models for Forward and Inverse Problems	Dec 16, 2023	Drug Discovery	—Unverified
Clustering Bioactive Molecules in 3D Chemical Space with Unsupervised Deep Learning	Feb 9, 2019	ClusteringDiversity	—Unverified
Cloud-Based Real-Time Molecular Screening Platform with MolFormer	Aug 13, 2022	Drug DiscoveryLanguage Modeling	—Unverified
Hierarchical modeling of molecular energies using a deep neural network	Sep 29, 2017	Drug DiscoveryFormation Energy	—Unverified
Hierarchical, rotation-equivariant neural networks to select structural models of protein complexes	Jun 5, 2020	Drug Discovery	—Unverified
High-dimensional near-optimal experiment design for drug discovery via Bayesian sparse sampling	Apr 23, 2021	Bayesian InferenceDrug Discovery	—Unverified
High Performance of Gradient Boosting in Binding Affinity Prediction	May 14, 2022	Drug DiscoveryProtein-Ligand Affinity Prediction	—Unverified
Classification and its applications for drug-target interaction identification	Feb 16, 2015	ClassificationClustering	—Unverified
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery	May 17, 2025	Drug DiscoveryFew-Shot Learning	—Unverified
How Molecules Impact Cells: Unlocking Contrastive PhenoMolecular Retrieval	Sep 10, 2024	Contrastive LearningDrug Discovery	—Unverified
How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules	Dec 22, 2021	Drug Discovery	—Unverified
Human-level molecular optimization driven by mol-gene evolution	Jun 13, 2024	Drug DiscoveryQuantization	—Unverified
Hybrid Attentional Memory Network for Computational drug repositioning	Jun 12, 2020	Collaborative FilteringDrug Discovery	—Unverified
HybridLinker: Topology-Guided Posterior Sampling for Enhanced Diversity and Validity in 3D Molecular Linker Generation	Feb 24, 2025	DiversityDrug Discovery	—Unverified
Hybrid Modelling in Oncology: Sucesses, Challenges and Hopes	Jan 17, 2019	Data IntegrationDrug Discovery	—Unverified
Hybrid quantum-classical convolutional neural networks to improve molecular protein binding affinity predictions	Jan 16, 2023	Drug DiscoveryQuantum Machine Learning	—Unverified
Hybrid quantum cycle generative adversarial network for small molecule generation	Dec 28, 2023	DiversityDrug Design	—Unverified
Hybrid Quantum Generative Adversarial Networks for Molecular Simulation and Drug Discovery	Dec 15, 2022	Drug Discovery	—Unverified
HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery	Sep 22, 2023	Drug DesignDrug Discovery	—Unverified
Adaptive Sampling for Discovery	May 30, 2022	Decision MakingDrug Discovery	—Unverified
HyperSBINN: A Hypernetwork-Enhanced Systems Biology-Informed Neural Network for Efficient Drug Cardiosafety Assessment	Aug 26, 2024	Drug DiscoveryMeta-Learning	—Unverified
Target-aware Molecular Graph Generation	Feb 10, 2022	Drug DiscoveryGraph Generation	—Unverified
Chemistry42: An AI-based platform for de novo molecular design	Jan 22, 2021	Drug Discovery	—Unverified
Adaptive Deep Kernel Learning	May 28, 2019	BenchmarkingDrug Discovery	—Unverified
Implementation of The Future of Drug Discovery: QuantumBased Machine Learning Simulation (QMLS)	Aug 14, 2023	Drug Discovery	—Unverified
Implementing Quantum Generative Adversarial Network (qGAN) and QCBM in Finance	Aug 15, 2023	Drug DiscoveryGenerative Adversarial Network	—Unverified
Chemi-net: a graph convolutional network for accurate drug property prediction	Mar 16, 2018	Drug DiscoveryPrediction	—Unverified
Implicit Delta Learning of High Fidelity Neural Network Potentials	Dec 8, 2024	Drug Discovery	—Unverified
ADAGE: Active Defenses Against GNN Extraction	Feb 27, 2025	DiversityDrug Discovery	—Unverified
Improved Drug-target Interaction Prediction with Intermolecular Graph Transformer	Oct 14, 2021	Drug DiscoveryMolecular Docking	—Unverified
Chemical classification program synthesis using generative artificial intelligence	May 24, 2025	ClassificationDrug Discovery	—Unverified
Chem42: a Family of chemical Language Models for Target-aware Ligand Generation	Mar 20, 2025	Drug DiscoveryProperty Prediction	—Unverified
Improving Chemical Autoencoder Latent Space and Molecular De novo Generation Diversity with Heteroencoders	Jun 25, 2018	DecoderDiversity	—Unverified
Target-Free Compound Activity Prediction via Few-Shot Learning	Nov 27, 2023	Activity PredictionDrug Discovery	—Unverified
Improving Hit-finding: Multilabel Neural Architecture with DEL	Sep 24, 2021	Drug Discovery	—Unverified
TEDDY: A Family Of Foundation Models For Understanding Single Cell Biology	Mar 5, 2025	Drug Discovery	—Unverified
Improving Molecule Generation and Drug Discovery with a Knowledge-enhanced Generative Model	Feb 13, 2024	Drug DiscoveryKnowledge Graph Embeddings	—Unverified
Improving Molecule Properties Through 2-Stage VAE	Dec 6, 2022	Drug Discovery	—Unverified
Improving Small Molecule Generation using Mutual Information Machine	Aug 18, 2022	AttributeDecoder	—Unverified
Incidence Networks for Geometric Deep Learning	May 27, 2019	Deep LearningDrug 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