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 801–850 of 1337 papers

Title	Date	Tasks	Status
Language models in molecular discovery	Sep 28, 2023	ChatbotComputational chemistry	—Unverified
Neural scaling laws for phenotypic drug discovery	Sep 28, 2023	Drug Discovery	—Unverified
GGL-PPI: Geometric Graph Learning to Predict Mutation-Induced Binding Free Energy Changes	Sep 23, 2023	Drug DesignDrug Discovery	CodeCode Available
HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery	Sep 22, 2023	Drug DesignDrug Discovery	—Unverified
Explainable Artificial Intelligence for Drug Discovery and Development -- A Comprehensive Survey	Sep 21, 2023	Drug DiscoveryExplainable artificial intelligence	—Unverified
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening	Sep 20, 2023	Active LearningBayesian Optimization	—Unverified
SAF: Smart Aggregation Framework for Revealing Atoms Importance Rank and Improving Prediction Rates in Drug Discovery	Sep 12, 2023	Activity PredictionDrug Discovery	—Unverified
A parameterised model for link prediction using node centrality and similarity measure based on graph embedding	Sep 11, 2023	Disease PredictionDrug Discovery	—Unverified
A compendium of data sources for data science, machine learning, and artificial intelligence	Sep 10, 2023	Drug Discovery	—Unverified
NeuroCADR: Drug Repurposing to Reveal Novel Anti-Epileptic Drug Candidates Through an Integrated Computational Approach	Sep 4, 2023	Drug Discovery	—Unverified
Embracing Sex-specific Differences in Engineered Kidney Models for Enhanced Biological Understanding	Aug 29, 2023	Drug DiscoveryKidney Function	—Unverified
The CausalBench challenge: A machine learning contest for gene network inference from single-cell perturbation data	Aug 29, 2023	Drug Discovery	—Unverified
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction	Aug 25, 2023	Drug DiscoveryMolecular Property Prediction	—Unverified
Reconciling Inconsistent Molecular Structures from Biochemical Databases	Aug 24, 2023	Drug Discovery	—Unverified
Objective-Agnostic Enhancement of Molecule Properties via Multi-Stage VAE	Aug 24, 2023	Drug Discovery	—Unverified
Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions	Aug 17, 2023	Drug DiscoveryMeta-Learning	—Unverified
APACE: AlphaFold2 and advanced computing as a service for accelerated discovery in biophysics	Aug 15, 2023	Drug DiscoveryPrediction	CodeCode Available
Implementing Quantum Generative Adversarial Network (qGAN) and QCBM in Finance	Aug 15, 2023	Drug DiscoveryGenerative Adversarial Network	—Unverified
ChatGPT in Drug Discovery: A Case Study on Anti-Cocaine Addiction Drug Development with Chatbots	Aug 14, 2023	ChatbotDrug Discovery	—Unverified
Implementation of The Future of Drug Discovery: QuantumBased Machine Learning Simulation (QMLS)	Aug 14, 2023	Drug Discovery	—Unverified
Two Novel Approaches to Detect Community: A Case Study of Omicron Lineage Variants PPI Network	Aug 9, 2023	Drug Discovery	—Unverified
MicroBundleCompute: Automated segmentation, tracking, and analysis of subdomain deformation in cardiac microbundles	Aug 8, 2023	Drug Discovery	CodeCode Available
Extension of Transformational Machine Learning: Classification Problems	Aug 7, 2023	ClassificationDrug Discovery	—Unverified
Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network	Aug 4, 2023	Drug Discovery	—Unverified
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
Multitask Learning with No Regret: from Improved Confidence Bounds to Active Learning	Aug 3, 2023	Active LearningDrug Discovery	—Unverified
Leveraging Side Information for Ligand Conformation Generation using Diffusion-Based Approaches	Aug 2, 2023	DenoisingDrug Discovery	—Unverified
Machine Learning Small Molecule Properties in Drug Discovery	Aug 2, 2023	Decision MakingDrug Discovery	—Unverified
Developing novel ligands with enhanced binding affinity for the sphingosine 1-phosphate receptor 1 using machine learning	Jul 29, 2023	Drug Discovery	—Unverified
Artificial intelligence-aided protein engineering: from topological data analysis to deep protein language models	Jul 27, 2023	Drug DiscoveryProtein Structure Prediction	—Unverified
Current Methods for Drug Property Prediction in the Real World	Jul 25, 2023	Decision MakingDeep Learning	—Unverified
Compact & Capable: Harnessing Graph Neural Networks and Edge Convolution for Medical Image Classification	Jul 24, 2023	Drug DiscoveryGraph Attention	—Unverified
GraphCL-DTA: a graph contrastive learning with molecular semantics for drug-target binding affinity prediction	Jul 18, 2023	Contrastive LearningDrug Discovery	—Unverified
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats	Jul 17, 2023	Drug DiscoveryMolecular Docking	CodeCode Available
An Empirical Study of the Effectiveness of Using a Replay Buffer on Mode Discovery in GFlowNets	Jul 15, 2023	Drug DiscoveryReinforcement Learning (RL)	—Unverified
GRAN is superior to GraphRNN: node orderings, kernel- and graph embeddings-based metrics for graph generators	Jul 13, 2023	Drug DiscoveryGraph Embedding	CodeCode Available
Artificial Intelligence for Drug Discovery: Are We There Yet?	Jul 13, 2023	Drug Discovery	—Unverified
Multimodal Molecular Pretraining via Modality Blending	Jul 12, 2023	Drug Discoverymolecular representation	—Unverified
GHOST: A Graph Neural Network Accelerator using Silicon Photonics	Jul 4, 2023	CPUDrug Discovery	—Unverified
CardiGraphormer: Unveiling the Power of Self-Supervised Learning in Revolutionizing Drug Discovery	Jul 3, 2023	Drug DiscoverySelf-Supervised Learning	—Unverified
Variational Autoencoding Molecular Graphs with Denoising Diffusion Probabilistic Model	Jul 2, 2023	DenoisingDrug Discovery	—Unverified
Why Deep Models Often cannot Beat Non-deep Counterparts on Molecular Property Prediction?	Jun 30, 2023	Drug DiscoveryMolecular Property Prediction	—Unverified
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges	Jun 28, 2023	Computational chemistryDeep Learning	—Unverified
Augmenting Control over Exploration Space in Molecular Dynamics Simulators to Streamline De Novo Analysis through Generative Control Policies	Jun 26, 2023	Drug DiscoveryInductive Bias	—Unverified
CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation	Jun 26, 2023	Drug DiscoveryProperty Prediction	CodeCode Available
Size Matters: Large Graph Generation with HiGGs	Jun 20, 2023	Drug DiscoveryGraph Generation	—Unverified
MUBen: Benchmarking the Uncertainty of Molecular Representation Models	Jun 14, 2023	BenchmarkingDrug Discovery	CodeCode Available
MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning	Jun 13, 2023	DiversityDrug Discovery	—Unverified
Adaptive Batch Sizes for Active Learning A Probabilistic Numerics Approach	Jun 9, 2023	Active LearningBayesian Optimisation	CodeCode Available
Gradient-Informed Quality Diversity for the Illumination of Discrete Spaces	Jun 8, 2023	DiversityDrug 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