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Drug Design

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TitleStatusHype
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
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
How to Detect and Defeat Molecular Mirage: A Metric-Driven Benchmark for Hallucination in LLM-based Molecular Comprehension—0
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
Carbonic anhydrase II simulated with a universal neural network potentialCode0
Linear to Neural Networks Regression: QSPR of Drugs via Degree-Distance Indices—0
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
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
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