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 751–800 of 1337 papers

Title	Date	Tasks	Status
Automating reward function configuration for drug design	Dec 15, 2023	Drug DesignDrug Discovery	—Unverified
Morphological Profiling for Drug Discovery in the Era of Deep Learning	Dec 13, 2023	Cell SegmentationDeep Learning	—Unverified
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction	Dec 12, 2023	Active LearningDrug Discovery	—Unverified
Learning to Denoise Biomedical Knowledge Graph for Robust Molecular Interaction Prediction	Dec 9, 2023	DenoisingDrug Discovery	CodeCode Available
Transition Path Sampling with Boltzmann Generator-based MCMC Moves	Dec 8, 2023	Drug Discovery	CodeCode Available
Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion	Dec 6, 2023	Drug Discovery	—Unverified
MATE-Pred: Multimodal Attention-based TCR-Epitope interaction Predictor	Dec 5, 2023	Drug Discovery	—Unverified
Protein Language Model-Powered 3D Ligand Binding Site Prediction from Protein Sequence	Dec 5, 2023	Drug DiscoveryGraph Neural Network	—Unverified
Multiscale Topology in Interactomic Network: From Transcriptome to Antiaddiction Drug Repurposing	Dec 3, 2023	Drug DiscoveryTopological Data Analysis	CodeCode Available
HeTriNet: Heterogeneous Graph Triplet Attention Network for Drug-Target-Disease Interaction	Nov 30, 2023	Drug DiscoveryTriplet	—Unverified
AI in Pharma for Personalized Sequential Decision-Making: Methods, Applications and Opportunities	Nov 30, 2023	Decision MakingDrug Discovery	—Unverified
NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs	Nov 29, 2023	Computational chemistryDrug Discovery	—Unverified
From Byte to Bench to Bedside: Molecular Dynamics Simulations and Drug Discovery	Nov 28, 2023	Drug DesignDrug Discovery	—Unverified
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures	Nov 28, 2023	Drug DiscoveryGraph Neural Network	—Unverified
Target-Free Compound Activity Prediction via Few-Shot Learning	Nov 27, 2023	Activity PredictionDrug Discovery	—Unverified
Everybody Needs a Little HELP: Explaining Graphs via Hierarchical Concepts	Nov 25, 2023	Drug DiscoveryTravel Time Estimation	CodeCode Available
Benchmarking Toxic Molecule Classification using Graph Neural Networks and Few Shot Learning	Nov 22, 2023	BenchmarkingDrug Discovery	—Unverified
Regression-Based Analysis of Multimodal Single-Cell Data Integration Strategies	Nov 21, 2023	Data IntegrationDrug Discovery	—Unverified
Bridging Generalization Gaps in High Content Imaging Through Online Self-Supervised Domain Adaptation	Nov 21, 2023	Domain AdaptationDrug Discovery	CodeCode Available
An Assessment of PC-mer's Performance in Alignment-Free Phylogenetic Tree Construction	Nov 21, 2023	Drug Discovery	—Unverified
Chemist-X: Large Language Model-empowered Agent for Reaction Condition Recommendation in Chemical Synthesis	Nov 16, 2023	AI AgentContrastive Learning	—Unverified
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction	Nov 15, 2023	Computational chemistryDrug Discovery	—Unverified
ResMGCN: Residual Message Graph Convolution Network for Fast Biomedical Interactions Discovering	Nov 13, 2023	Drug Discovery	CodeCode Available
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4	Nov 13, 2023	Computational chemistryDrug Discovery	—Unverified
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning	Nov 11, 2023	Contrastive LearningDrug Discovery	CodeCode Available
Relation Extraction in underexplored biomedical domains: A diversity-optimised sampling and synthetic data generation approach	Nov 10, 2023	DiversityDrug Discovery	CodeCode Available
Protein-ligand binding representation learning from fine-grained interactions	Nov 9, 2023	Drug DiscoveryPrediction	—Unverified
STRIDE: Structure-guided Generation for Inverse Design of Molecules	Nov 6, 2023	Drug DesignDrug Discovery	—Unverified
Sliced Denoising: A Physics-Informed Molecular Pre-Training Method	Nov 3, 2023	DenoisingDrug Discovery	—Unverified
Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel	Nov 2, 2023	Drug Discovery	CodeCode Available
Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods	Nov 1, 2023	Drug DesignDrug Discovery	—Unverified
DGFN: Double Generative Flow Networks	Oct 30, 2023	Drug DiscoveryQ-Learning	—Unverified
Inverse folding for antibody sequence design using deep learning	Oct 30, 2023	Deep LearningDrug Discovery	—Unverified
Predicting RNA-small molecule binding sites by 3D structure	Oct 29, 2023	Drug Discovery	—Unverified
ABKD: Graph Neural Network Compression with Attention-Based Knowledge Distillation	Oct 24, 2023	Drug DiscoveryFake News Detection	—Unverified
Natural Language Processing for Drug Discovery Knowledge Graphs: promises and pitfalls	Oct 24, 2023	Drug DiscoveryKnowledge Graphs	—Unverified
Modeling Path Importance for Effective Alzheimer's Disease Drug Repurposing	Oct 23, 2023	Drug Discovery	—Unverified
Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models	Oct 21, 2023	CPUDrug Discovery	—Unverified
Conformal Drug Property Prediction with Density Estimation under Covariate Shift	Oct 18, 2023	Conformal PredictionDensity Estimation	—Unverified
A Surrogate-Assisted Extended Generative Adversarial Network for Parameter Optimization in Free-Form Metasurface Design	Oct 18, 2023	Drug DiscoveryForm	—Unverified
BioAct-Het: A Heterogeneous Siamese Neural Network for Bioactivity Prediction Using Novel Bioactivity Representatio	Oct 15, 2023	Drug DiscoveryMeta-Learning	CodeCode Available
ETDock: A Novel Equivariant Transformer for Protein-Ligand Docking	Oct 12, 2023	Drug DiscoveryPose Prediction	—Unverified
Transformers and Large Language Models for Chemistry and Drug Discovery	Oct 9, 2023	Drug DiscoveryLanguage Modeling	—Unverified
PGraphDTA: Improving Drug Target Interaction Prediction using Protein Language Models and Contact Maps	Oct 6, 2023	Binary ClassificationDrug Discovery	CodeCode Available
Zero-shot Learning of Drug Response Prediction for Preclinical Drug Screening	Oct 5, 2023	Domain AdaptationDrug Discovery	CodeCode Available
SALSA: Semantically-Aware Latent Space Autoencoder	Oct 4, 2023	Drug DiscoveryGraph Similarity	—Unverified
Backdiff: a diffusion model for generalized transferable protein backmapping	Oct 3, 2023	Drug DiscoveryProtein Design	—Unverified
Deep Learning in Computational Biology: Advancements, Challenges, and Future Outlook	Oct 2, 2023	Deep LearningDrug Discovery	—Unverified
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation	Sep 29, 2023	3D Molecule GenerationDrug Discovery	—Unverified
Navigating Healthcare Insights: A Birds Eye View of Explainability with Knowledge Graphs	Sep 28, 2023	Decision MakingDrug 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