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 501–550 of 1337 papers

Title	Date	Tasks	Status
Computing Gram Matrix for SMILES Strings using RDKFingerprint and Sinkhorn-Knopp Algorithm	Dec 19, 2024	Dimensionality ReductionDrug Discovery	—Unverified
Efficient Fine-Tuning of Single-Cell Foundation Models Enables Zero-Shot Molecular Perturbation Prediction	Dec 18, 2024	Drug DiscoveryZero-shot Generalization	—Unverified
Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners	Dec 15, 2024	Drug DesignDrug Discovery	—Unverified
From Bench to Bedside: A Review of Clinical Trials in Drug Discovery and Development	Dec 12, 2024	Drug DiscoveryMarketing	—Unverified
Language model driven: a PROTAC generation pipeline with dual constraints of structure and property	Dec 12, 2024	Drug DiscoveryLanguage Modeling	—Unverified
Enhancing Drug-Target Interaction Prediction through Transfer Learning from Activity Cliff Prediction Tasks	Dec 11, 2024	Drug DiscoveryPrediction	CodeCode Available
Intelligent System for Automated Molecular Patent Infringement Assessment	Dec 10, 2024	Drug Discovery	—Unverified
Pharmacophore-guided de novo drug design with diffusion bridge	Dec 10, 2024	Drug DesignDrug Discovery	—Unverified
Implicit Delta Learning of High Fidelity Neural Network Potentials	Dec 8, 2024	Drug Discovery	—Unverified
Generalized Diffusion Model with Adjusted Offset Noise	Dec 4, 2024	Audio SynthesisDrug Discovery	—Unverified
Offline Stochastic Optimization of Black-Box Objective Functions	Dec 3, 2024	Drug DiscoveryStochastic Optimization	—Unverified
Graph-Based Biomarker Discovery and Interpretation for Alzheimer's Disease	Nov 27, 2024	DiagnosticDrug Discovery	—Unverified
Optimized Conformal Selection: Powerful Selective Inference After Conformity Score Optimization	Nov 27, 2024	Drug DiscoveryModel Optimization	CodeCode Available
MADE: Graph Backdoor Defense with Masked Unlearning	Nov 26, 2024	backdoor defenseDrug Discovery	—Unverified
Enhancing Few-Shot Learning with Integrated Data and GAN Model Approaches	Nov 25, 2024	Data AugmentationDrug Discovery	—Unverified
DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration	Nov 24, 2024	Drug Discovery	—Unverified
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
MIN: Multi-channel Interaction Network for Drug-Target Interaction with Protein Distillation	Nov 23, 2024	Contrastive LearningDrug Discovery	—Unverified
Enhancing Molecular Design through Graph-based Topological Reinforcement Learning	Nov 22, 2024	Drug DesignDrug Discovery	—Unverified
GeoScatt-GNN: A Geometric Scattering Transform-Based Graph Neural Network Model for Ames Mutagenicity Prediction	Nov 22, 2024	Drug DiscoveryGraph Neural Network	—Unverified
Energy-based generative models for monoclonal antibodies	Nov 20, 2024	Drug Discovery	CodeCode Available
Investigating Graph Neural Networks and Classical Feature-Extraction Techniques in Activity-Cliff and Molecular Property Prediction	Nov 20, 2024	Drug DiscoveryMolecular Property Prediction	—Unverified
GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking	Nov 19, 2024	Blind DockingDrug Discovery	—Unverified
SCOP: A Sequence-Structure Contrast-Aware Framework for Protein Function Prediction	Nov 18, 2024	Drug DiscoveryProtein Function Prediction	CodeCode Available
A Modular Open Source Framework for Genomic Variant Calling	Nov 18, 2024	Drug DiscoveryImage Generation	—Unverified
Molecule Generation with Fragment Retrieval Augmentation	Nov 18, 2024	Drug DiscoveryRAG	—Unverified
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery	Nov 15, 2024	Drug Discovery	—Unverified
WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking	Nov 14, 2024	BenchmarkingDrug Discovery	—Unverified
Evaluating Molecule Synthesizability via Retrosynthetic Planning and Reaction Prediction	Nov 13, 2024	Drug DesignDrug Discovery	—Unverified
A Comprehensive Guide to Enhancing Antibiotic Discovery Using Machine Learning Derived Bio-computation	Nov 8, 2024	Drug Discovery	—Unverified
BAPULM: Binding Affinity Prediction using Language Models	Nov 6, 2024	Drug Discoverymolecular representation	CodeCode Available
Constrained Multi-objective Bayesian Optimization through Optimistic Constraints Estimation	Nov 6, 2024	Active LearningBayesian Optimization	CodeCode Available
Character-level Tokenizations as Powerful Inductive Biases for RNA Foundational Models	Nov 5, 2024	Drug Discovery	—Unverified
Persistent Directed Flag Laplacian (PDFL)-Based Machine Learning for Protein-Ligand Binding Affinity Prediction	Nov 4, 2024	Drug DiscoveryTopological Data Analysis	CodeCode Available
LaGDif: Latent Graph Diffusion Model for Efficient Protein Inverse Folding with Self-Ensemble	Nov 4, 2024	Drug Discovery	CodeCode Available
ViTally Consistent: Scaling Biological Representation Learning for Cell Microscopy	Nov 4, 2024	Drug DiscoveryRepresentation Learning	—Unverified
Pre-trained Molecular Language Models with Random Functional Group Masking	Nov 3, 2024	Computational chemistryDrug Discovery	—Unverified
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics	Nov 3, 2024	Computational chemistryDrug Discovery	—Unverified
GramSeq-DTA: A grammar-based drug-target affinity prediction approach fusing gene expression information	Nov 3, 2024	Drug DiscoveryPrediction	—Unverified
Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction	Nov 2, 2024	AttributeDrug Discovery	CodeCode Available
Lung tumor segmentation in MRI mice scans using 3D nnU-Net with minimum annotations	Nov 1, 2024	Drug DiscoverySegmentation	—Unverified
Conditional Synthesis of 3D Molecules with Time Correction Sampler	Nov 1, 2024	Drug Discovery	—Unverified
Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling and Zero-Shot Transfer	Oct 29, 2024	AllDrug Discovery	—Unverified
A Perspective for Adapting Generalist AI to Specialized Medical AI Applications and Their Challenges	Oct 28, 2024	Drug DiscoveryHallucination	—Unverified
Contextual Representation Anchor Network to Alleviate Selection Bias in Few-Shot Drug Discovery	Oct 28, 2024	Drug DiscoveryFew-Shot Learning	—Unverified
TurboHopp: Accelerated Molecule Scaffold Hopping with Consistency Models	Oct 28, 2024	Drug DesignDrug Discovery	CodeCode Available
E(3)-invariant diffusion model for pocket-aware peptide generation	Oct 27, 2024	Activity PredictionDrug Discovery	—Unverified
Implementation and Application of an Intelligibility Protocol for Interaction with an LLM	Oct 27, 2024	Drug DiscoveryLarge Language Model	CodeCode Available
Efficient Biological Data Acquisition through Inference Set Design	Oct 25, 2024	Active LearningDrug Discovery	—Unverified
PatentAgent: Intelligent Agent for Automated Pharmaceutical Patent Analysis	Oct 25, 2024	Drug DiscoveryQuestion Answering	—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