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 101–150 of 1337 papers

Title	Date	Tasks	Status	Hype
Benchmark on Drug Target Interaction Modeling from a Structure Perspective	Jul 4, 2024	BenchmarkingDrug Discovery	CodeCode Available	1
MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular Property Prediction	Jun 18, 2024	Drug DiscoveryGraph Neural Network	CodeCode Available	1
MOTIVE: A Drug-Target Interaction Graph For Inductive Link Prediction	Jun 12, 2024	Drug DiscoveryInductive Link Prediction	CodeCode Available	1
An Open and Large-Scale Dataset for Multi-Modal Climate Change-aware Crop Yield Predictions	Jun 10, 2024	Deep LearningDrug Discovery	CodeCode Available	1
Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular docking	Jun 9, 2024	BenchmarkingDrug Discovery	CodeCode Available	1
TAGMol: Target-Aware Gradient-guided Molecule Generation	Jun 3, 2024	Drug DesignDrug Discovery	CodeCode Available	1
FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction	Jun 3, 2024	Drug DesignDrug Discovery	CodeCode Available	1
Transition Path Sampling with Improved Off-Policy Training of Diffusion Path Samplers	May 30, 2024	Drug Discovery	CodeCode Available	1
BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug Design	May 27, 2024	3D Molecule GenerationDrug Design	CodeCode Available	1
Discrete-state Continuous-time Diffusion for Graph Generation	May 19, 2024	Drug DiscoveryGraph Generation	CodeCode Available	1
SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning	May 9, 2024	DenoisingDrug Discovery	CodeCode Available	1
Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction	May 4, 2024	Drug DiscoveryGraph Neural Network	CodeCode Available	1
Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and Generation	Apr 23, 2024	Drug Discoverymolecular representation	CodeCode Available	1
Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-directed Molecular Generation	Mar 29, 2024	Drug Discoveryreinforcement-learning	CodeCode Available	1
Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model	Mar 20, 2024	Drug DiscoveryKnowledge Distillation	CodeCode Available	1
Forward Learning of Graph Neural Networks	Mar 16, 2024	Drug DiscoveryGraph Learning	CodeCode Available	1
An Improved Metric and Benchmark for Assessing the Performance of Virtual Screening Models	Mar 15, 2024	BenchmarkingDrug Discovery	CodeCode Available	1
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability	Mar 12, 2024	Drug Discovery	CodeCode Available	1
3M-Diffusion: Latent Multi-Modal Diffusion for Language-Guided Molecular Structure Generation	Mar 11, 2024	DecoderDrug Discovery	CodeCode Available	1
GNN-VPA: A Variance-Preserving Aggregation Strategy for Graph Neural Networks	Mar 7, 2024	Drug Discovery	CodeCode Available	1
Text-Guided Molecule Generation with Diffusion Language Model	Feb 20, 2024	Drug DiscoveryLanguage Modeling	CodeCode Available	1
PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein Interaction Prediction	Feb 13, 2024	Drug Discovery	CodeCode Available	1
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS	Feb 13, 2024	Drug Discovery	CodeCode Available	1
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization	Feb 5, 2024	Bayesian OptimizationDrug Discovery	CodeCode Available	1
A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics	Jan 26, 2024	Drug Discovery	CodeCode Available	1
Improving Antibody Humanness Prediction using Patent Data	Jan 25, 2024	Contrastive LearningDrug Discovery	CodeCode Available	1
MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts	Jan 21, 2024	Drug DiscoveryLanguage Modeling	CodeCode Available	1
Uncertainty Quantification on Clinical Trial Outcome Prediction	Jan 7, 2024	Decision MakingDrug Discovery	CodeCode Available	1
Can Large Language Models Understand Molecules?	Jan 5, 2024	Drug DiscoveryLanguage Modelling	CodeCode Available	1
DrugAssist: A Large Language Model for Molecule Optimization	Dec 28, 2023	Drug DiscoveryLanguage Modeling	CodeCode Available	1
DTIAM: A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms	Dec 23, 2023	Drug Discovery	CodeCode Available	1
PhenDiff: Revealing Subtle Phenotypes with Diffusion Models in Real Images	Dec 13, 2023	DiversityDrug Discovery	CodeCode Available	1
InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery	Nov 27, 2023	Drug DiscoveryMolecule Captioning	CodeCode Available	1
Weakly supervised cross-modal learning in high-content screening	Nov 8, 2023	Cross-Modal RetrievalDrug Discovery	CodeCode Available	1
Gradual Optimization Learning for Conformational Energy Minimization	Nov 5, 2023	Drug Discovery	CodeCode Available	1
Modelling Cellular Perturbations with the Sparse Additive Mechanism Shift Variational Autoencoder	Nov 5, 2023	DisentanglementDrug Discovery	CodeCode Available	1
Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation	Nov 5, 2023	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
FragXsiteDTI: Revealing Responsible Segments in Drug-Target Interaction with Transformer-Driven Interpretation	Nov 4, 2023	BenchmarkingDrug Discovery	CodeCode Available	1
Genetic algorithms are strong baselines for molecule generation	Oct 13, 2023	Drug Discovery	CodeCode Available	1
BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations	Oct 11, 2023	Drug DiscoveryMolecule Captioning	CodeCode Available	1
FABind: Fast and Accurate Protein-Ligand Binding	Oct 10, 2023	Blind DockingDrug Discovery	CodeCode Available	1
Lo-Hi: Practical ML Drug Discovery Benchmark	Oct 10, 2023	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening	Oct 10, 2023	Contrastive LearningData Augmentation	CodeCode Available	1
TacoGFN: Target-conditioned GFlowNet for Structure-based Drug Design	Oct 5, 2023	Active LearningDrug Design	CodeCode Available	1
Drug Discovery with Dynamic Goal-aware Fragments	Oct 2, 2023	Drug Discovery	CodeCode Available	1
PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling	Oct 1, 2023	Drug DiscoveryGraph Matching	CodeCode Available	1
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks	Sep 29, 2023	Drug DiscoveryEnsemble Learning	CodeCode Available	1
Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties	Sep 17, 2023	DecoderDrug Design	CodeCode Available	1
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation	Sep 11, 2023	Active LearningDrug Discovery	CodeCode Available	1
SegmentAnything helps microscopy images based automatic and quantitative organoid detection and analysis	Sep 8, 2023	Drug Discovery	CodeCode Available	1

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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