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 401–450 of 1337 papers

Title	Date	Tasks	Status
Biophysical Model for Signal-Embedded Droplet Soaking into 2D Cell Culture	May 10, 2023	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
A biologically-inspired multi-modal evaluation of molecular generative machine learning	Aug 20, 2022	BenchmarkingDrug Discovery	—Unverified
Extracting and Visualizing Semantic Relationships from Chinese Biomedical Text	Nov 1, 2012	Drug DiscoveryRelation Extraction	—Unverified
Factor Graph Molecule Network for Structure Elucidation	Dec 10, 2020	Drug DiscoveryRelational Reasoning	—Unverified
DRP-VEM: Drug repositioning prediction using voting ensemble	Oct 1, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
DRFLM: Distributionally Robust Federated Learning with Inter-client Noise via Local Mixup	Apr 16, 2022	Drug DiscoveryFederated Learning	—Unverified
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery	Nov 15, 2024	Drug Discovery	—Unverified
Exploring Deep Recurrent Models with Reinforcement Learning for Molecule Design	Jan 1, 2018	Drug DiscoveryOpenAI Gym	—Unverified
Doubly Stochastic Graph-based Non-autoregressive Reaction Prediction	Jun 5, 2023	DecoderDrug 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
Don't guess what's true: choose what's optimal. A probability transducer for machine-learning classifiers	Feb 21, 2023	Drug Discovery	—Unverified
Biomedical Knowledge Graph: A Survey of Domains, Tasks, and Real-World Applications	Jan 20, 2025	Drug DiscoveryKnowledge Graphs	—Unverified
An Interpretable Framework for Drug-Target Interaction with Gated Cross Attention	Sep 17, 2021	Drug DiscoveryPrediction	—Unverified
DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration	Nov 24, 2024	Drug Discovery	—Unverified
Advances in Protein Representation Learning: Methods, Applications, and Future Directions	Mar 20, 2025	Drug DiscoveryRepresentation Learning	—Unverified
Exploring Modularity of Agentic Systems for Drug Discovery	Jun 27, 2025	Drug Discovery	—Unverified
Does GNN Pretraining Help Molecular Representation?	Jul 13, 2022	Drug Discoverymolecular representation	—Unverified
Bioinformatics and Biomedical Informatics with ChatGPT: Year One Review	Mar 22, 2024	ChatbotDrug Discovery	—Unverified
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery	Feb 10, 2020	Drug Discovery	—Unverified
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches	Sep 30, 2024	Drug DesignDrug Discovery	—Unverified
Drug Discovery Approaches using Quantum Machine Learning	Apr 1, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
BioTD: an online database of biotoxins	Dec 28, 2024	Drug DesignDrug Discovery	—Unverified
Docking-Aware Attention: Dynamic Protein Representations through Molecular Context Integration	Feb 3, 2025	Drug DiscoveryMolecular Docking	—Unverified
An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction	Dec 21, 2018	Drug DiscoveryParameter Prediction	—Unverified
DMInet: An Accurate and Highly Flexible Deep Learning Framework for Drug Membrane Interaction with Membrane Selectivity	May 27, 2021	Drug Discovery	—Unverified
DLGNet: Hyperedge Classification through Directed Line Graphs for Chemical Reactions	Oct 9, 2024	Drug DiscoveryGraph Neural Network	—Unverified
Advancements in Molecular Property Prediction: A Survey of Single and Multimodal Approaches	Aug 18, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
DrugLLM: Open Large Language Model for Few-shot Molecule Generation	May 7, 2024	Drug DesignDrug Discovery	—Unverified
Exploring Non-contrastive Self-supervised Representation Learning for Image-based Profiling	Jun 17, 2025	Data AugmentationDrug Discovery	—Unverified
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design	Jun 26, 2025	Drug DesignDrug Discovery	—Unverified
Beyond Statistical Similarity: Rethinking Metrics for Deep Generative Models in Engineering Design	Feb 6, 2023	Drug DiscoveryLearning Theory	—Unverified
Drug Resistance Predictions Based on a Directed Flag Transformer	Mar 5, 2024	Drug Discovery	—Unverified
Drugst.One -- A plug-and-play solution for online systems medicine and network-based drug repurposing	May 24, 2023	Drug Discovery	—Unverified
Drug-target affinity prediction method based on consistent expression of heterogeneous data	Nov 13, 2022	Drug Discovery	—Unverified
Beyond Simple Concatenation: Fairly Assessing PLM Architectures for Multi-Chain Protein-Protein Interactions Prediction	May 26, 2025	Drug Discovery	—Unverified
AntibodyFlow: Normalizing Flow Model for Designing Antibody Complementarity-Determining Regions	Jun 19, 2024	Drug Discoveryvalid	—Unverified
Discrimination vs. Generation: The Machine Learning Dichotomy for Dopaminergic Hit Discovery	Sep 19, 2024	Drug Discovery	—Unverified
A Deep Subgrouping Framework for Precision Drug Repurposing via Emulating Clinical Trials on Real-world Patient Data	Dec 29, 2024	Drug Discovery	—Unverified
0/1 Deep Neural Networks via Block Coordinate Descent	Jun 19, 2022	10-shot image generation	—Unverified
DSDP: A Blind Docking Strategy Accelerated by GPUs	Mar 16, 2023	Blind DockingDrug Discovery	—Unverified
Discovering intrinsic multi-compartment pharmacometric models using Physics Informed Neural Networks	Apr 30, 2024	Drug DiscoveryModel Discovery	—Unverified
DTI-SNNFRA: Drug-Target interaction prediction by shared nearest neighbors and fuzzy-rough approximation	Sep 22, 2020	ClusteringDrug Discovery	—Unverified
Multi-View Graph Neural Networks for Molecular Property Prediction	May 17, 2020	Drug DiscoveryGraph Neural Network	—Unverified
Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure	Sep 23, 2024	Activity PredictionDrug Discovery	—Unverified
Bures-Wasserstein Flow Matching for Graph Generation	Jun 16, 2025	3D Molecule GenerationDrug Discovery	—Unverified
E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction	Feb 15, 2025	Activity PredictionDrug Design	—Unverified
Beyond Correlation: Towards Causal Large Language Model Agents in Biomedicine	May 22, 2025	Causal InferenceDrug Discovery	—Unverified
An Energy-Adaptive Elastic Equivariant Transformer Framework for Protein Structure Representation	Mar 21, 2025	Drug DiscoveryRepresentation Learning	—Unverified
Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning	Sep 29, 2022	Bayesian InferenceDecision Making	—Unverified
Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models	May 25, 2024	Drug DiscoveryMolecular Property Prediction	—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