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Drug Design

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Showing 1–50 of 440 papers

TitleStatusHype
Assay2Mol: large language model-based drug design using BioAssay contextCode0
TABASCO: A Fast, Simplified Model for Molecular Generation with Improved Physical QualityCode1
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design—0
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and SolutionsCode1
Active Learning-Guided Seq2Seq Variational Autoencoder for Multi-target Inhibitor Generation—0
Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion—0
Scalable and Cost-Efficient de Novo Template-Based Molecular GenerationCode1
UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site DetectionCode1
Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule GenerationCode0
Large Language Models for Controllable Multi-property Multi-objective Molecule OptimizationCode0
Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations—0
A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly—0
Template-Guided 3D Molecular Pose Generation via Flow Matching and Differentiable Optimization—0
Evolutionary training-free guidance in diffusion model for 3D multi-objective molecular generation—0
Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design—0
Piloting Structure-Based Drug Design via Modality-Specific Optimal ScheduleCode2
A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization—0
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning—0
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks—0
Combining GCN Structural Learning with LLM Chemical Knowledge for or Enhanced Virtual Screening—0
Synergistic Benefits of Joint Molecule Generation and Property Prediction—0
DrugGen enhances drug discovery with large language models and reinforcement learningCode0
BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific PublicationsCode1
How to Detect and Defeat Molecular Mirage: A Metric-Driven Benchmark for Hallucination in LLM-based Molecular Comprehension—0
Compositional Flows for 3D Molecule and Synthesis Pathway Co-designCode2
Interpretable Multimodal Learning for Tumor Protein-Metal Binding: Progress, Challenges, and Perspectives—0
HCAF-DTA: drug-target binding affinity prediction with cross-attention fused hypergraph neural networks—0
Two for the Price of One: Integrating Large Language Models to Learn Biophysical Interactions—0
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design—0
Extracting Interpretable Logic Rules from Graph Neural Networks—0
Linear to Neural Networks Regression: QSPR of Drugs via Degree-Distance Indices—0
Carbonic anhydrase II simulated with a universal neural network potentialCode0
Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain CalculationsCode1
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity—0
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation—0
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows—0
Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models—0
Molecule Generation for Target Protein Binding with Hierarchical Consistency Diffusion ModelCode1
Leveraging Sequence Purification for Accurate Prediction of Multiple Conformational States with AlphaFold2—0
Lattice Protein Folding with Variational Annealing—0
Position: Graph Learning Will Lose Relevance Due To Poor Benchmarks—0
Towards Efficient Molecular Property Optimization with Graph Energy Based Models—0
Knowledge-aware contrastive heterogeneous molecular graph learning—0
E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction—0
Mol-MoE: Training Preference-Guided Routers for Molecule GenerationCode0
3DMolFormer: A Dual-channel Framework for Structure-based Drug DiscoveryCode1
Accurate Pocket Identification for Binding-Site-Agnostic DockingCode1
Test-Time Training Scaling Laws for Chemical Exploration in Drug DesignCode3
Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization—0
REINFORCE-ING Chemical Language Models in Drug Design—0
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