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 951–1000 of 1337 papers

Title	Date	Tasks	Status
A Framework for Large Scale Synthetic Graph Dataset Generation	Oct 4, 2022	BenchmarkingDataset Generation	—Unverified
Social and environmental impact of recent developments in machine learning on biology and chemistry research	Oct 1, 2022	DiversityDrug Discovery	CodeCode Available
Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning	Sep 29, 2022	Bayesian InferenceDecision Making	—Unverified
Improving Molecular Pretraining with Complementary Featurizations	Sep 29, 2022	Computational chemistryDrug Discovery	CodeCode Available
Causal inference in drug discovery and development	Sep 29, 2022	Causal InferenceDecision Making	—Unverified
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction	Sep 27, 2022	Drug DiscoveryGraph Generation	—Unverified
VDDB: a comprehensive resource and machine learning platform for antiviral drug discovery	Sep 17, 2022	Activity PredictionDrug Discovery	—Unverified
MLT-LE: predicting drug-target binding affinity with multi-task residual neural networks	Sep 13, 2022	Drug DiscoveryMulti-Task Learning	CodeCode Available
Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery?	Aug 21, 2022	Drug Discovery	—Unverified
A biologically-inspired multi-modal evaluation of molecular generative machine learning	Aug 20, 2022	BenchmarkingDrug Discovery	—Unverified
Improving Small Molecule Generation using Mutual Information Machine	Aug 18, 2022	AttributeDecoder	—Unverified
Widely Used and Fast De Novo Drug Design by a Protein Sequence-Based Reinforcement Learning Model	Aug 14, 2022	Drug DesignDrug Discovery	—Unverified
Cloud-Based Real-Time Molecular Screening Platform with MolFormer	Aug 13, 2022	Drug DiscoveryLanguage Modeling	—Unverified
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body Interactions	Aug 11, 2022	Computational chemistryDrug Discovery	—Unverified
Comparison of semi-supervised learning methods for High Content Screening quality control	Aug 9, 2022	Drug DiscoveryTransfer Learning	—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
An Optimal Likelihood Free Method for Biological Model Selection	Aug 3, 2022	Drug DiscoveryMath	—Unverified
Graph neural networks for the prediction of molecular structure-property relationships	Jul 25, 2022	Drug DiscoveryMolecular Property Prediction	—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
Does GNN Pretraining Help Molecular Representation?	Jul 13, 2022	Drug Discoverymolecular representation	—Unverified
Graph Neural Network Bandits	Jul 13, 2022	Drug DiscoveryGraph Neural Network	—Unverified
Multi-scale Sinusoidal Embeddings Enable Learning on High Resolution Mass Spectrometry Data	Jul 6, 2022	Dimensionality ReductionDrug Discovery	—Unverified
Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction	Jul 6, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified
Optimally Weighted Ensembles of Regression Models: Exact Weight Optimization and Applications	Jun 22, 2022	Drug DiscoveryModel Selection	—Unverified
Direct Generation of Protein Conformational Ensembles via Machine Learning	Jun 19, 2022	BIG-bench Machine LearningBiomedical Information Retrieval	—Unverified
0/1 Deep Neural Networks via Block Coordinate Descent	Jun 19, 2022	10-shot image generation	—Unverified
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs	Jun 17, 2022	Drug DiscoveryGraph Neural Network	—Unverified
Self-supervised Learning for Label Sparsity in Computational Drug Repositioning	Jun 1, 2022	Data AugmentationDrug Discovery	—Unverified
COIN: Co-Cluster Infomax for Bipartite Graphs	May 31, 2022	Drug DiscoveryInformation Retrieval	—Unverified
Adaptive Sampling for Discovery	May 30, 2022	Decision MakingDrug Discovery	—Unverified
Surrogate modeling for Bayesian optimization beyond a single Gaussian process	May 27, 2022	Bayesian OptimizationDrug Discovery	—Unverified
Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction	May 23, 2022	Active LearningDrug Discovery	—Unverified
DProQ: A Gated-Graph Transformer for Protein Complex Structure Assessment	May 21, 2022	Drug Discovery	CodeCode Available
De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning	May 21, 2022	Drug DiscoveryGraph Neural Network	—Unverified
HelixADMET: a robust and endpoint extensible ADMET system incorporating self-supervised knowledge transfer	May 17, 2022	Drug DiscoverySelf-Supervised Learning	—Unverified
ProNet DB: A proteome-wise database for protein surface property representations and RNA-binding profiles	May 16, 2022	Drug Discovery	—Unverified
Trustworthy Graph Neural Networks: Aspects, Methods and Trends	May 16, 2022	Drug DiscoveryEdge-computing	—Unverified
High Performance of Gradient Boosting in Binding Affinity Prediction	May 14, 2022	Drug DiscoveryProtein-Ligand Affinity Prediction	—Unverified
Collaborative Drug Discovery: Inference-level Data Protection Perspective	May 13, 2022	Drug DiscoveryPrivacy Preserving	—Unverified
Conditional β-VAE for De Novo Molecular Generation	May 2, 2022	Drug DiscoveryMolecular Graph Generation	—Unverified
Conditional β-VAE for De Novo Molecular Generation	May 1, 2022	Drug Discoveryvalid	—Unverified
3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design	Apr 22, 2022	Contrastive LearningDrug Discovery	—Unverified
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations	Apr 19, 2022	DenoisingDrug Discovery	—Unverified
A Comprehensive Survey on Trustworthy Graph Neural Networks: Privacy, Robustness, Fairness, and Explainability	Apr 18, 2022	Drug DiscoveryFairness	—Unverified
DRFLM: Distributionally Robust Federated Learning with Inter-client Noise via Local Mixup	Apr 16, 2022	Drug DiscoveryFederated Learning	—Unverified
Quantum Machine Learning Framework for Virtual Screening in Drug Discovery: a Prospective Quantum Advantage	Apr 8, 2022	Drug DiscoveryQuantum Machine Learning	—Unverified
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation	Apr 5, 2022	Drug Discovery	—Unverified
Differentially Private Federated Learning via Reconfigurable Intelligent Surface	Mar 31, 2022	Drug DiscoveryFederated Learning	CodeCode Available
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design	Mar 28, 2022	3D geometryBIG-bench Machine Learning	—Unverified
Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns	Mar 25, 2022	BIG-bench Machine LearningDrug 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