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 751–800 of 1337 papers

Title	Date	Tasks	Status
Large Language Models for Biomedical Knowledge Graph Construction: Information extraction from EMR notes	Jan 29, 2023	DecoderDrug Discovery	—Unverified
Advancing bioinformatics with large language models: components, applications and perspectives	Jan 8, 2024	Drug Discovery	—Unverified
Large Language Models in Drug Discovery and Development: From Disease Mechanisms to Clinical Trials	Sep 6, 2024	Drug Discovery	—Unverified
The CausalBench challenge: A machine learning contest for gene network inference from single-cell perturbation data	Aug 29, 2023	Drug Discovery	—Unverified
CandidateDrug4Cancer: An Open Molecular Graph Learning Benchmark on Drug Discovery for Cancer	Mar 2, 2022	Drug DiscoveryGraph Learning	—Unverified
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening	Sep 20, 2023	Active LearningBayesian Optimization	—Unverified
Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation	Apr 10, 2024	Drug Discovery	—Unverified
The challenges of deploying artificial intelligence models in a rapidly evolving pandemic	May 19, 2020	COVID-19 DiagnosisDrug Discovery	—Unverified
Latent Molecular Optimization for Targeted Therapeutic Design	Sep 5, 2018	Drug Discovery	—Unverified
A critical look at the current train/test split in machine learning	Jun 8, 2021	Active LearningBenchmarking	—Unverified
Leap: molecular synthesisability scoring with intermediates	Mar 14, 2024	Drug Discovery	—Unverified
Cancer Research UK Drug Discovery Process Mining	May 18, 2018	Drug DiscoveryManagement	—Unverified
Learning Causality for Modern Machine Learning	Jun 13, 2025	Drug Discovery	—Unverified
VIMPNN: A physics informed neural network for estimating potential energies of out-of-equilibrium systems	Sep 25, 2019	Drug Discovery	—Unverified
Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation	Dec 19, 2024	3D Molecule GenerationDrug Discovery	—Unverified
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey	Feb 11, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
Can AI Agents Design and Implement Drug Discovery Pipelines?	Apr 28, 2025	AI AgentDrug Discovery	—Unverified
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4	Nov 13, 2023	Computational chemistryDrug Discovery	—Unverified
Learning immune receptor representations with protein language models	Feb 6, 2024	DiversityDrug Discovery	—Unverified
Learning Interpretable Policies in Hindsight-Observable POMDPs through Partially Supervised Reinforcement Learning	Feb 14, 2024	Autonomous DrivingDeep Reinforcement Learning	—Unverified
Bures-Wasserstein Flow Matching for Graph Generation	Jun 16, 2025	3D Molecule GenerationDrug Discovery	—Unverified
Bridging the gap between target-based and cell-based drug discovery with a graph generative multi-task model	Aug 9, 2022	Drug Discovery	—Unverified
Learning physics confers pose-sensitivity in structure-based virtual screening	Oct 28, 2021	Drug DiscoverySensitivity	—Unverified
Learning Regularization for Graph Inverse Problems	Aug 19, 2024	Drug Discovery	—Unverified
Bridging the Fairness Divide: Achieving Group and Individual Fairness in Graph Neural Networks	Apr 26, 2024	Drug DiscoveryFairness	—Unverified
Bridging Text and Molecule: A Survey on Multimodal Frameworks for Molecule	Mar 7, 2024	Drug Discovery	—Unverified
The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out	Dec 24, 2024	BenchmarkingDeep Learning	—Unverified
Learning to Discover Medicines	Feb 14, 2022	Drug DiscoveryKnowledge Graphs	—Unverified
Boosting Convolutional Neural Networks' Protein Binding Site Prediction Capacity Using SE(3)-invariant transformers, Transfer Learning and Homology-based Augmentation	Feb 20, 2023	Drug DiscoveryTransfer Learning	—Unverified
Black Box Recursive Translations for Molecular Optimization	Dec 21, 2019	Drug DiscoveryMolecular Graph Generation	—Unverified
BioTD: an online database of biotoxins	Dec 28, 2024	Drug DesignDrug Discovery	—Unverified
Learn molecular representations from large-scale unlabeled molecules for drug discovery	Dec 21, 2020	Drug DiscoveryGraph Neural Network	—Unverified
Leveraging binding-site structure for drug discovery with point-cloud methods	May 28, 2019	Drug Discovery	—Unverified
The Neural Metric Factorization for Computational Drug Repositioning	Sep 16, 2021	Common Sense ReasoningDrug Discovery	—Unverified
The power of motifs as inductive bias for learning molecular distributions	Apr 4, 2023	Drug DiscoveryInductive Bias	—Unverified
Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation	Jul 2, 2024	Drug DesignDrug Discovery	—Unverified
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks	May 1, 2025	Deep Reinforcement LearningDrug Design	—Unverified
Leveraging Side Information for Ligand Conformation Generation using Diffusion-Based Approaches	Aug 2, 2023	DenoisingDrug Discovery	—Unverified
LIDDIA: Language-based Intelligent Drug Discovery Agent	Feb 19, 2025	Drug DiscoveryNavigate	—Unverified
Ligand-induced protein dynamics differences correlate with protein-ligand binding affinities: An unsupervised deep learning approach	Sep 3, 2021	Dimensionality ReductionDrug Discovery	—Unverified
The prospects of quantum computing in computational molecular biology	May 26, 2020	Drug DiscoveryProtein Structure Prediction	—Unverified
A Comprehensive Survey on Trustworthy Graph Neural Networks: Privacy, Robustness, Fairness, and Explainability	Apr 18, 2022	Drug DiscoveryFairness	—Unverified
Biophysical Model for Signal-Embedded Droplet Soaking into 2D Cell Culture	May 10, 2023	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
Linear to Neural Networks Regression: QSPR of Drugs via Degree-Distance Indices	Mar 18, 2025	Drug DesignDrug Discovery	—Unverified
Link Mining for Kernel-based Compound-Protein Interaction Predictions Using a Chemogenomics Approach	May 4, 2017	Drug DiscoveryPrediction	—Unverified
Therapeutic target discovery using Boolean network attractors: avoiding pathological phenotypes	May 23, 2015	Drug Discovery	—Unverified
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery	Nov 15, 2024	Drug Discovery	—Unverified
Biomedical Knowledge Graph Refinement and Completion using Graph Representation Learning and Top-K Similarity Measure	Dec 18, 2020	Drug DiscoveryGraph Representation Learning	—Unverified
Biomedical Knowledge Graph: A Survey of Domains, Tasks, and Real-World Applications	Jan 20, 2025	Drug DiscoveryKnowledge Graphs	—Unverified
Viroinformatics-based investigation of SARS-CoV-2 core proteins for potential therapeutic targets	Sep 27, 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