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 801–850 of 1337 papers

Title	Date	Tasks	Status
Low Data Drug Discovery with One-shot Learning	Nov 10, 2016	Drug DiscoveryMolecular Property Prediction	—Unverified
Lung tumor segmentation in MRI mice scans using 3D nnU-Net with minimum annotations	Nov 1, 2024	Drug DiscoverySegmentation	—Unverified
The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies	Dec 8, 2022	ArticlesChatbot	—Unverified
Machine Learning and Deep Learning Methods for Building Intelligent Systems in Medicine and Drug Discovery: A Comprehensive Survey	Jul 19, 2021	BIG-bench Machine LearningDeep Learning	—Unverified
Machine Learning-Based Prediction of Key Genes Correlated to the Subretinal Lesion Severity in a Mouse Model of Age-Related Macular Degeneration	Sep 8, 2024	Dimensionality ReductionDrug Discovery	—Unverified
Machine Learning-enhanced Efficient Spectroscopic Ellipsometry Modeling	Jan 1, 2022	BIG-bench Machine LearningDrug Discovery	—Unverified
Machine learning for the prediction of safe and biologically active organophosphorus molecules	Feb 21, 2023	Drug DesignDrug Discovery	—Unverified
Bioinformatics and Biomedical Informatics with ChatGPT: Year One Review	Mar 22, 2024	ChatbotDrug Discovery	—Unverified
Machine Learning Modeling Of SiRNA Structure-Potency Relationship With Applications Against Sars-Cov-2 Spike Gene	Jan 18, 2024	Drug Discovery	—Unverified
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches	Sep 30, 2024	Drug DesignDrug Discovery	—Unverified
Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump	Feb 28, 2020	BIG-bench Machine LearningDrug Discovery	—Unverified
Beyond Statistical Similarity: Rethinking Metrics for Deep Generative Models in Engineering Design	Feb 6, 2023	Drug DiscoveryLearning Theory	—Unverified
Machine learning prediction errors better than DFT accuracy	Feb 17, 2017	BIG-bench Machine LearningDrug Discovery	—Unverified
Virtual Cells: Predict, Explain, Discover	May 20, 2025	Drug Discovery	—Unverified
Machine Learning Scoring Functions for Drug Discoveries from Experimental and Computer-Generated Protein-Ligand Structures: Towards Per-Target Scoring Functions	Dec 6, 2022	Drug Discovery	—Unverified
Machine Learning Small Molecule Properties in Drug Discovery	Aug 2, 2023	Decision MakingDrug Discovery	—Unverified
MADE: Graph Backdoor Defense with Masked Unlearning	Nov 26, 2024	backdoor defenseDrug Discovery	—Unverified
Beyond Simple Concatenation: Fairly Assessing PLM Architectures for Multi-Chain Protein-Protein Interactions Prediction	May 26, 2025	Drug Discovery	—Unverified
MAGNet: Motif-Agnostic Generation of Molecules from Shapes	May 30, 2023	Drug Discovery	—Unverified
Beyond Correlation: Towards Causal Large Language Model Agents in Biomedicine	May 22, 2025	Causal InferenceDrug Discovery	—Unverified
Mapping Evolution of Molecules Across Biochemistry with Assembly Theory	Sep 9, 2024	Drug Discovery	—Unverified
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction	Sep 27, 2022	Drug DiscoveryGraph Generation	—Unverified
A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design	Jun 24, 2024	Drug DesignDrug Discovery	—Unverified
Three-dimensional cell culture model for hepatocytes opens a new avenue of real world research on liver	Nov 19, 2019	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
BERT Learns (and Teaches) Chemistry	Jul 11, 2020	Drug Discovery	—Unverified
MaskMol: Knowledge-guided Molecular Image Pre-Training Framework for Activity Cliffs	Sep 2, 2024	Drug DiscoveryRepresentation Learning	—Unverified
Mass Balance Approximation of Unfolding Improves Potential-Like Methods for Protein Stability Predictions	Apr 9, 2025	Drug Discovery	—Unverified
Benchmarking Toxic Molecule Classification using Graph Neural Networks and Few Shot Learning	Nov 22, 2023	BenchmarkingDrug Discovery	—Unverified
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery	Nov 7, 2022	Drug DiscoveryGraph Ranking	—Unverified
MATE-Pred: Multimodal Attention-based TCR-Epitope interaction Predictor	Dec 5, 2023	Drug Discovery	—Unverified
Token-Mol 1.0: Tokenized drug design with large language model	Jul 10, 2024	Drug DesignDrug Discovery	—Unverified
Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns	Mar 25, 2022	BIG-bench Machine LearningDrug Discovery	—Unverified
Benchmarking AlphaFold3's protein-protein complex accuracy and machine learning prediction reliability for binding free energy changes upon mutation	Jun 6, 2024	BenchmarkingDrug Discovery	—Unverified
Medical Imaging with Deep Learning for COVID- 19 Diagnosis: A Comprehensive Review	Jul 13, 2021	Computed Tomography (CT)COVID-19 Diagnosis	—Unverified
MEGADOCK-GUI: a GUI-based complete cross-docking tool for exploring protein-protein interactions	May 8, 2021	Drug Discovery	—Unverified
BEACON: A Bayesian Optimization Strategy for Novelty Search in Expensive Black-Box Systems	Jun 5, 2024	Bayesian OptimizationDrug Discovery	—Unverified
Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning	Feb 3, 2019	Active LearningDrug Discovery	—Unverified
Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction	Jun 12, 2020	Drug DiscoveryFew-Shot Learning	—Unverified
Bayesian Multi Plate High Throughput Screening of Compounds	Sep 28, 2017	Drug DiscoverySpecificity	—Unverified
BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction	Aug 19, 2024	Drug DiscoveryLanguage Modelling	—Unverified
Meta-Learning with Graph Neural Networks: Methods and Applications	Feb 27, 2021	Drug DiscoveryMeta-Learning	—Unverified
MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design	Apr 22, 2025	Drug DiscoveryMeta-Learning	—Unverified
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2	Feb 1, 2021	Drug Discovery	—Unverified
Metric Learning on Temporal Graphs via Few-Shot Examples	Sep 29, 2021	Drug DiscoveryGraph Classification	—Unverified
Backdoor Attacks on Discrete Graph Diffusion Models	Mar 8, 2025	Drug DiscoveryGraph Generation	—Unverified
MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling	Feb 16, 2024	Active LearningActivity Prediction	—Unverified
XInsight: Revealing Model Insights for GNNs with Flow-based Explanations	Jun 7, 2023	Drug DiscoveryGraph Classification	—Unverified
Backdiff: a diffusion model for generalized transferable protein backmapping	Oct 3, 2023	Drug DiscoveryProtein Design	—Unverified
A Comprehensive Guide to Enhancing Antibiotic Discovery Using Machine Learning Derived Bio-computation	Nov 8, 2024	Drug Discovery	—Unverified
Autonomous discovery in the chemical sciences part I: Progress	Mar 30, 2020	Drug 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