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 1101–1150 of 1337 papers

Title	Date	Tasks	Status
Unifying Likelihood-free Inference with Black-box Optimization and Beyond	Oct 6, 2021	Drug Discovery	—Unverified
An Assessment of PC-mer's Performance in Alignment-Free Phylogenetic Tree Construction	Nov 21, 2023	Drug Discovery	—Unverified
Analysis of the Results of Metadynamics Simulations by metadynminer and metadynminer3d	Aug 22, 2020	Drug Discovery	—Unverified
Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift	Nov 25, 2021	Drug Discovery	—Unverified
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout	Apr 12, 2019	Conformal PredictionDecision Making	—Unverified
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling	Mar 13, 2025	Drug DiscoveryRepresentation Learning	—Unverified
Repurformer: Transformers for Repurposing-Aware Molecule Generation	Jul 16, 2024	DiversityDrug Discovery	—Unverified
Causal Intervention for Measuring Confidence in Drug-Target Interaction Prediction	May 31, 2023	Drug DiscoveryGraph Embedding	—Unverified
UniGEM: A Unified Approach to Generation and Property Prediction for Molecules	Oct 14, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
A Morse Transform for Drug Discovery	Mar 6, 2025	Drug Discovery	—Unverified
A molecular generative model with genetic algorithm and tree search for cancer samples	Dec 16, 2021	Drug Discovery	—Unverified
Retro Drug Design: From Target Properties to Molecular Structures	May 11, 2021	Drug DesignDrug Discovery	—Unverified
A Modular Open Source Framework for Genomic Variant Calling	Nov 18, 2024	Drug DiscoveryImage Generation	—Unverified
Retrosynthesis Prediction with Local Template Retrieval	Jun 7, 2023	Drug DiscoveryPrediction	—Unverified
A Minimal-Input Multilayer Perceptron for Predicting Drug-Drug Interactions Without Knowledge of Drug Structure	May 20, 2020	Drug Discovery	—Unverified
Reverse-engineering biological networks from large data sets	May 25, 2017	Drug Discovery	—Unverified
Reversible Upper Confidence Bound Algorithm to Generate Diverse Optimized Candidates	Dec 30, 2021	Drug Discoveryreinforcement-learning	—Unverified
A Methodology for the Prediction of Drug Target Interaction using CDK Descriptors	Oct 20, 2022	Drug DiscoveryPrediction	—Unverified
RIBBON: Cost-Effective and QoS-Aware Deep Learning Model Inference using a Diverse Pool of Cloud Computing Instances	Jul 23, 2022	Bayesian OptimizationCloud Computing	—Unverified
A mathematical modelling framework for the regulation of intra-cellular OCT4 in human pluripotent stem cells	Feb 25, 2021	Drug Discovery	—Unverified
A machine learning approach to drug repositioning based on drug expression profiles: Applications to schizophrenia and depression/anxiety disorders	Dec 12, 2017	Drug Discovery	—Unverified
UniIF: Unified Molecule Inverse Folding	May 29, 2024	AllDrug Discovery	—Unverified
SAF: Smart Aggregation Framework for Revealing Atoms Importance Rank and Improving Prediction Rates in Drug Discovery	Sep 12, 2023	Activity PredictionDrug Discovery	—Unverified
SALSA: Semantically-Aware Latent Space Autoencoder	Oct 4, 2023	Drug DiscoveryGraph Similarity	—Unverified
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model	Dec 2, 2021	Drug Discovery	—Unverified
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor	Jan 21, 2022	Drug DesignDrug Discovery	—Unverified
SAveRUNNER: a network-based algorithm for drug repurposing and its application to COVID-19	Jun 4, 2020	Drug Discovery	—Unverified
WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking	Nov 14, 2024	BenchmarkingDrug Discovery	—Unverified
Scaffold-constrained molecular generation	Sep 15, 2020	Drug DesignDrug Discovery	—Unverified
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds	Mar 11, 2021	Drug DiscoveryRepresentation Learning	—Unverified
Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery	Sep 10, 2021	Drug DiscoveryGraph Sampling	—Unverified
Scaffold Splits Overestimate Virtual Screening Performance	Jun 2, 2024	BenchmarkingClustering	—Unverified
A Bandit Approach to Multiple Testing with False Discovery Control	Sep 6, 2018	Drug Discovery	—Unverified
Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning	Feb 1, 2022	Drug Discoveryreinforcement-learning	—Unverified
AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation	Jun 6, 2025	Contrastive LearningDrug Discovery	—Unverified
Scalable lipid droplet microarray fabrication, validation, and screening	Oct 13, 2022	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
Scalable Variational Quantum Circuits for Autoencoder-based Drug Discovery	Nov 15, 2021	Drug DiscoveryQuantum Machine Learning	—Unverified
Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling	Apr 10, 2025	Drug Discoveryscientific discovery	—Unverified
ALMERIA: Boosting pairwise molecular contrasts with scalable methods	Apr 28, 2023	Activity PredictionDrug Discovery	—Unverified
Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space	Nov 22, 2019	Drug Discovery	—Unverified
All SMILES Variational Autoencoder	May 30, 2019	AllDrug Discovery	—Unverified
Unlocking Potential Binders: Multimodal Pretraining DEL-Fusion for Denoising DNA-Encoded Libraries	Sep 7, 2024	DenoisingDrug Discovery	—Unverified
3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design	Apr 22, 2022	Contrastive LearningDrug Discovery	—Unverified
CaliciBoost: Performance-Driven Evaluation of Molecular Representations for Caco-2 Permeability Prediction	Jun 9, 2025	AutoMLDiversity	—Unverified
Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores	Jun 13, 2024	Drug DiscoveryGraph Neural Network	—Unverified
Evaluating Molecule Synthesizability via Retrosynthetic Planning and Reaction Prediction	Nov 13, 2024	Drug DesignDrug Discovery	—Unverified
Aligning Protein Conformation Ensemble Generation with Physical Feedback	May 30, 2025	DenoisingDrug Discovery	—Unverified
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction	Dec 12, 2023	Active LearningDrug Discovery	—Unverified
Season combinatorial intervention predictions with Salt & Peper	Apr 25, 2024	Drug DiscoveryNavigate	—Unverified
AlgoRxplorers \| Precision in Mutation: Enhancing Drug Design with Advanced Protein Stability Prediction Tools	Jan 13, 2025	Drug DesignDrug 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