4 papers
Variational Learning for Insertion-based Generation
Yangtian Zhang, Zhe Wang, Arthur Gretton +4
Non-monotonic sequence generation methods, such as masked diffusion models, provide a flexible alternative to left-to-right autoregressive modeling by allowing tokens to be generat…
A Massively Scalable Ligand-Protein Dissociation Dynamic Database Derived from Atomistic Molecular Modelling
Maodong Li, Dechin Chen, Zhijun Pan +2
Understanding the kinetics of drug-protein interactions is paramount for drug design, yet the field lacks large-scale, dynamic data to move beyond static structural analysis. Here,…
A Novel 4-D Dataset Paradigm for Studying Complete Ligand-Protein Dissociation Dynamics
Maodong Li, Jiying Zhang, Zhe Wang +7
The kinetics and dynamics of drug-protein binding and dissociation are crucial to understanding drug absorption and metabolism. Despite advances in artificial intelligence (AI) too…
Phi-Former: A Pairwise Hierarchical Approach for Compound-Protein Interactions Prediction
Zhe Wang, Zijing Liu, Chencheng Xu +1
Drug discovery remains time-consuming, labor-intensive, and expensive, often requiring years and substantial investment per drug candidate. Predicting compound-protein interactions…