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 201–250 of 1337 papers

Title	Date	Tasks	Status	Hype
Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation	Dec 19, 2024	3D Molecule GenerationDrug Discovery	—Unverified	0
Efficient Fine-Tuning of Single-Cell Foundation Models Enables Zero-Shot Molecular Perturbation Prediction	Dec 18, 2024	Drug DiscoveryZero-shot Generalization	—Unverified	0
Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners	Dec 15, 2024	Drug DesignDrug Discovery	—Unverified	0
FlowDock: Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction	Dec 14, 2024	Blind DockingDrug Discovery	CodeCode Available	3
NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models	Dec 14, 2024	BenchmarkingDrug Design	CodeCode Available	2
Can LLMs Convert Graphs to Text-Attributed Graphs?	Dec 13, 2024	Drug DiscoveryRecommendation Systems	CodeCode Available	1
Language model driven: a PROTAC generation pipeline with dual constraints of structure and property	Dec 12, 2024	Drug DiscoveryLanguage Modeling	—Unverified	0
From Bench to Bedside: A Review of Clinical Trials in Drug Discovery and Development	Dec 12, 2024	Drug DiscoveryMarketing	—Unverified	0
Enhancing Drug-Target Interaction Prediction through Transfer Learning from Activity Cliff Prediction Tasks	Dec 11, 2024	Drug DiscoveryPrediction	CodeCode Available	0
Pharmacophore-guided de novo drug design with diffusion bridge	Dec 10, 2024	Drug DesignDrug Discovery	—Unverified	0
Intelligent System for Automated Molecular Patent Infringement Assessment	Dec 10, 2024	Drug Discovery	—Unverified	0
Implicit Delta Learning of High Fidelity Neural Network Potentials	Dec 8, 2024	Drug Discovery	—Unverified	0
Generalized Diffusion Model with Adjusted Offset Noise	Dec 4, 2024	Audio SynthesisDrug Discovery	—Unverified	0
3D Interaction Geometric Pre-training for Molecular Relational Learning	Dec 4, 2024	Contrastive LearningDrug Discovery	CodeCode Available	1
Offline Stochastic Optimization of Black-Box Objective Functions	Dec 3, 2024	Drug DiscoveryStochastic Optimization	—Unverified	0
Graph-Based Biomarker Discovery and Interpretation for Alzheimer's Disease	Nov 27, 2024	DiagnosticDrug Discovery	—Unverified	0
Optimized Conformal Selection: Powerful Selective Inference After Conformity Score Optimization	Nov 27, 2024	Drug DiscoveryModel Optimization	CodeCode Available	0
MADE: Graph Backdoor Defense with Masked Unlearning	Nov 26, 2024	backdoor defenseDrug Discovery	—Unverified	0
Enhancing Few-Shot Learning with Integrated Data and GAN Model Approaches	Nov 25, 2024	Data AugmentationDrug Discovery	—Unverified	0
DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration	Nov 24, 2024	Drug Discovery	—Unverified	0
MIN: Multi-channel Interaction Network for Drug-Target Interaction with Protein Distillation	Nov 23, 2024	Contrastive LearningDrug Discovery	—Unverified	0
Federated Learning in Chemical Engineering: A Tutorial on a Framework for Privacy-Preserving Collaboration Across Distributed Data Sources	Nov 23, 2024	Data IntegrationDrug Discovery	CodeCode Available	0
Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINT	Nov 23, 2024	Drug DiscoveryMolecular Docking	CodeCode Available	1
GeoScatt-GNN: A Geometric Scattering Transform-Based Graph Neural Network Model for Ames Mutagenicity Prediction	Nov 22, 2024	Drug DiscoveryGraph Neural Network	—Unverified	0
Enhancing Molecular Design through Graph-based Topological Reinforcement Learning	Nov 22, 2024	Drug DesignDrug Discovery	—Unverified	0
Investigating Graph Neural Networks and Classical Feature-Extraction Techniques in Activity-Cliff and Molecular Property Prediction	Nov 20, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified	0
DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback	Nov 20, 2024	Drug DesignDrug Discovery	CodeCode Available	1
Energy-based generative models for monoclonal antibodies	Nov 20, 2024	Drug Discovery	CodeCode Available	0
NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models	Nov 19, 2024	DiversityDrug Discovery	CodeCode Available	1
GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking	Nov 19, 2024	Blind DockingDrug Discovery	—Unverified	0
Molecule Generation with Fragment Retrieval Augmentation	Nov 18, 2024	Drug DiscoveryRAG	—Unverified	0
SCOP: A Sequence-Structure Contrast-Aware Framework for Protein Function Prediction	Nov 18, 2024	Drug DiscoveryProtein Function Prediction	CodeCode Available	0
A Modular Open Source Framework for Genomic Variant Calling	Nov 18, 2024	Drug DiscoveryImage Generation	—Unverified	0
Graph Neural Networks for Quantifying Compatibility Mechanisms in Traditional Chinese Medicine	Nov 18, 2024	Drug DiscoveryFeature Engineering	CodeCode Available	1
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery	Nov 15, 2024	Drug Discovery	—Unverified	0
WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking	Nov 14, 2024	BenchmarkingDrug Discovery	—Unverified	0
Evaluating Molecule Synthesizability via Retrosynthetic Planning and Reaction Prediction	Nov 13, 2024	Drug DesignDrug Discovery	—Unverified	0
Concept Bottleneck Language Models For protein design	Nov 9, 2024	Decision MakingDrug Discovery	CodeCode Available	2
GFT: Graph Foundation Model with Transferable Tree Vocabulary	Nov 9, 2024	Drug DiscoveryGraph Learning	CodeCode Available	2
A Comprehensive Guide to Enhancing Antibiotic Discovery Using Machine Learning Derived Bio-computation	Nov 8, 2024	Drug Discovery	—Unverified	0
OneProt: Towards Multi-Modal Protein Foundation Models	Nov 7, 2024	Drug DiscoveryRetrieval	CodeCode Available	1
Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences	Nov 6, 2024	Drug DiscoveryIn-Context Learning	CodeCode Available	1
BAPULM: Binding Affinity Prediction using Language Models	Nov 6, 2024	Drug Discoverymolecular representation	CodeCode Available	0
Constrained Multi-objective Bayesian Optimization through Optimistic Constraints Estimation	Nov 6, 2024	Active LearningBayesian Optimization	CodeCode Available	0
Character-level Tokenizations as Powerful Inductive Biases for RNA Foundational Models	Nov 5, 2024	Drug Discovery	—Unverified	0
LaGDif: Latent Graph Diffusion Model for Efficient Protein Inverse Folding with Self-Ensemble	Nov 4, 2024	Drug Discovery	CodeCode Available	0
Persistent Directed Flag Laplacian (PDFL)-Based Machine Learning for Protein-Ligand Binding Affinity Prediction	Nov 4, 2024	Drug DiscoveryTopological Data Analysis	CodeCode Available	0
ViTally Consistent: Scaling Biological Representation Learning for Cell Microscopy	Nov 4, 2024	Drug DiscoveryRepresentation Learning	—Unverified	0
GraphXForm: Graph transformer for computer-aided molecular design	Nov 3, 2024	Drug DesignDrug Discovery	CodeCode Available	1
GramSeq-DTA: A grammar-based drug-target affinity prediction approach fusing gene expression information	Nov 3, 2024	Drug DiscoveryPrediction	—Unverified	0

Show:10 25 50

← PrevPage 5 of 27Next →

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