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 351–400 of 1337 papers

Title	Date	Tasks	Status	Score
MARS: A neurosymbolic approach for interpretable drug discovery	Oct 2, 2024	Drug Discovery	CodeCode Available	5
AGATHA: Automatic Graph-mining And Transformer based Hypothesis generation Approach	Feb 13, 2020	Drug DiscoveryGraph Mining	CodeCode Available	5
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery	Mar 18, 2021	Drug DiscoveryGraph Neural Network	CodeCode Available	5
Maximum Reward Formulation In Reinforcement Learning	Oct 8, 2020	Drug Discoveryreinforcement-learning	CodeCode Available	5
Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule Generation	Jun 1, 2025	Bayesian OptimizationDrug Design	CodeCode Available	5
Bridging Generalization Gaps in High Content Imaging Through Online Self-Supervised Domain Adaptation	Nov 21, 2023	Domain AdaptationDrug Discovery	CodeCode Available	5
An Overview of Multi-Task Learning in Deep Neural Networks	Jun 15, 2017	BIG-bench Machine LearningDrug Discovery	CodeCode Available	5
BridgeDPI: A Novel Graph Neural Network for Predicting Drug-Protein Interactions	Jan 29, 2021	Drug DiscoveryGraph Neural Network	CodeCode Available	5
MAGNet: Motif-Agnostic Generation of Molecules from Shapes	May 30, 2023	Drug Discovery	CodeCode Available	5
BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation	Jan 26, 2025	3D Molecule GenerationDrug Design	CodeCode Available	5
Blend the Separated: Mixture of Synergistic Experts for Data-Scarcity Drug-Target Interaction Prediction	Mar 20, 2025	Drug Discovery	CodeCode Available	5
A Framework for Large Scale Synthetic Graph Dataset Generation	Oct 4, 2022	BenchmarkingDataset Generation	CodeCode Available	5
Machine-learning Repurposing of DrugBank Compounds for Opioid Use Disorder	Mar 1, 2023	Drug Discovery	CodeCode Available	5
ChemBoost: A chemical language based approach for protein-ligand binding affinity prediction	Nov 2, 2018	Drug DiscoveryWord Embeddings	CodeCode Available	5
Machine learning analysis of cocaine addiction informed by DAT, SERT, and NET-based interactome networks	Jan 1, 2022	Drug Discovery	CodeCode Available	5
An open unified deep graph learning framework for discovering drug leads	Dec 6, 2022	BenchmarkingDrug Discovery	CodeCode Available	5
Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel	Nov 2, 2023	Drug Discovery	CodeCode Available	5
LITE: Efficiently Estimating Gaussian Probability of Maximality	Jan 23, 2025	Bayesian OptimizationDrug Discovery	CodeCode Available	5
Adversarial Learned Molecular Graph Inference and Generation	May 24, 2019	Drug Discovery	CodeCode Available	5
Ligand Pose Optimization with Atomic Grid-Based Convolutional Neural Networks	Oct 20, 2017	Drug Discovery	CodeCode Available	5
Inductive-Associative Meta-learning Pipeline with Human Cognitive Patterns for Unseen Drug-Target Interaction Prediction	Jan 26, 2025	Drug DiscoveryMeta-Learning	CodeCode Available	5
BioAct-Het: A Heterogeneous Siamese Neural Network for Bioactivity Prediction Using Novel Bioactivity Representatio	Oct 15, 2023	Drug DiscoveryMeta-Learning	CodeCode Available	5
Leveraging Large Language Models for enzymatic reaction prediction and characterization	May 8, 2025	Drug DiscoveryIn-Context Learning	CodeCode Available	5
Distance-aware Molecule Graph Attention Network for Drug-Target Binding Affinity Prediction	Dec 17, 2020	Drug DiscoveryGraph Attention	CodeCode Available	5
An Equivariant Generative Framework for Molecular Graph-Structure Co-Design	Apr 12, 2023	3D geometryDrug Design	CodeCode Available	5
ADRNet: A Generalized Collaborative Filtering Framework Combining Clinical and Non-Clinical Data for Adverse Drug Reaction Prediction	Aug 3, 2023	Collaborative FilteringDrug Discovery	CodeCode Available	5
Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models	Jul 16, 2024	Drug DiscoveryRetrosynthesis	CodeCode Available	5
Learning Hierarchical Interaction for Accurate Molecular Property Prediction	Apr 28, 2025	Drug DiscoveryMolecular Property Prediction	CodeCode Available	5
Learning to Denoise Biomedical Knowledge Graph for Robust Molecular Interaction Prediction	Dec 9, 2023	DenoisingDrug Discovery	CodeCode Available	5
Leak Proof CMap; a framework for training and evaluation of cell line agnostic L1000 similarity methods	Apr 29, 2024	BenchmarkingDrug Discovery	CodeCode Available	5
Learning Cross-Domain Representations for Transferable Drug Perturbations on Single-Cell Transcriptional Responses	Dec 26, 2024	DecoderDrug Discovery	CodeCode Available	5
Large-Scale Knowledge Integration for Enhanced Molecular Property Prediction	Oct 15, 2024	Drug DiscoveryMolecular Property Prediction	CodeCode Available	5
LaGDif: Latent Graph Diffusion Model for Efficient Protein Inverse Folding with Self-Ensemble	Nov 4, 2024	Drug Discovery	CodeCode Available	5
Latent Guided Sampling for Combinatorial Optimization	Jun 4, 2025	Combinatorial OptimizationDrug Discovery	CodeCode Available	5
Learning Graph-Level Representation for Drug Discovery	Sep 12, 2017	AllDrug Discovery	CodeCode Available	5
Differentially Private Federated Learning via Reconfigurable Intelligent Surface	Mar 31, 2022	Drug DiscoveryFederated Learning	CodeCode Available	5
JAX MD: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python	Sep 25, 2019	BIG-bench Machine LearningCPU	CodeCode Available	5
Bayesian neural network with pretrained protein embedding enhances prediction accuracy of drug-protein interaction	Dec 15, 2020	Bayesian InferenceDeep Learning	CodeCode Available	5
D-GRIL: End-to-End Topological Learning with 2-parameter Persistence	Jun 11, 2024	Activity PredictionDrug Discovery	CodeCode Available	5
Interpretable Deep Learning in Drug Discovery	Mar 7, 2019	Deep LearningDrug Discovery	CodeCode Available	5
Integrating convolutional layers and biformer network with forward-forward and backpropagation training	Feb 28, 2025	Computational chemistryDrug Discovery	CodeCode Available	5
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular Representation	Nov 25, 2022	Drug DiscoveryMolecular Property Prediction	CodeCode Available	5
Development and evaluation of a deep learning model for protein-ligand binding affinity prediction	Dec 19, 2017	Drug Discovery	CodeCode Available	5
Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties	Oct 14, 2022	Drug DiscoveryTransfer Learning	CodeCode Available	5
Integration of Genetic Algorithms and Deep Learning for the Generation and Bioactivity Prediction of Novel Tyrosine Kinase Inhibitors	Aug 13, 2024	Deep LearningDrug Discovery	CodeCode Available	5
Improving Compound Activity Classification via Deep Transfer and Representation Learning	Nov 14, 2021	Drug DiscoveryRepresentation Learning	CodeCode Available	5
BART: Bayesian additive regression trees	Jun 19, 2008	Causal InferenceDrug Discovery	CodeCode Available	5
Improving Molecular Pretraining with Complementary Featurizations	Sep 29, 2022	Computational chemistryDrug Discovery	CodeCode Available	5
Improving detection of protein-ligand binding sites with 3D segmentation	Apr 13, 2019	Drug Discovery	CodeCode Available	5
Independent Vector Analysis for Data Fusion Prior to Molecular Property Prediction with Machine Learning	Nov 1, 2018	BIG-bench Machine LearningDrug Discovery	CodeCode Available	5

Show:10 25 50

← PrevPage 8 of 27Next →

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