2 citations · 3 across the 6 of their papers we have counts for
4 papers · 1 filter
Stochastic Control Policies for Robust Molecular Transition Path Sampling
Jingqian Liu, Yu-Hsiang Wang, Yanru Qu +1
Transition path sampling (TPS) aims to efficiently generate rare molecular transition trajectories between metastable states and is essential for understanding biomolecular mechani…
Variable-Length Generative Protein Design via Generalized Poisson Flow
Chaoran Cheng, Zhanghan Ni, Yanru Qu +4
The ability to generate variable-length proteins is crucial in protein design, where the optimal length is often unknown and tightly coupled to designability. Current diffusion- an…
h-MINT: Modeling Pocket-Ligand Binding with Hierarchical Molecular Interaction Network
Yanru Qu, Yijie Zhang, Wenjuan Tan +6
Accurate molecular representations are critical for drug discovery, and a central challenge lies in capturing the chemical environment of molecular fragments, as key interactions,…
Protein Autoregressive Modeling via Multiscale Structure Generation
Yanru Qu, Cheng-Yen Hsieh, Zaixiang Zheng +2
We present protein autoregressive modeling (PAR), the first multi-scale autoregressive framework for protein backbone generation via coarse-to-fine next-scale prediction. Using the…