5 citations · 8 across the 13 of their papers we have counts for
16 papers
Leveraging generative hallucination and biophysics-informed modeling for unified biomolecular sequence-structure co-design
Xuefeng Liu, Mingxuan Cao, Xiao Luo +5
Biomolecular design underpins applications from molecular recognition to therapeutics and synthetic biology, yet de novo interaction design remains challenging-especially for DNA/R…
Active-GRPO: Adaptive Imitation and Self-Improving Reasoning for Molecular Optimization
Xuefeng Liu, Mingxuan Cao, Qinan Huang +3
Scientific reasoning is an increasingly important capability of large language models, yet improving the robustness and efficiency of training such reasoning remains a key open cha…
Multi-Objective Coverage via Constraint Active Search
Zakaria Shams Siam, Xuefeng Liu, Chong Liu
In this paper, we formulate the new multi-objective coverage (MOC) problem where our goal is to identify a small set of representative samples whose predicted outcomes broadly cove…
FragmentGPT: A Unified GPT Model for Fragment Growing, Linking, and Merging in Molecular Design
Xuefeng Liu, Songhao Jiang, Qinan Huang +5
Fragment-Based Drug Discovery (FBDD) is a popular approach in early drug development, but designing effective linkers to combine disconnected molecular fragments into chemically an…
Monte Carlo Tree Diffusion with Multiple Experts for Protein Design
Xuefeng Liu, Mingxuan Cao, Songhao Jiang +6
The goal of protein design is to generate amino acid sequences that fold into functional structures with desired properties. Prior methods combining autoregressive language models…
WGLE:Backdoor-free and Multi-bit Black-box Watermarking for Graph Neural Networks
Tingzhi Li, Xuefeng Liu, Jing Lei +1
Graph Neural Networks (GNNs) are increasingly deployed in real-world applications, making ownership verification critical to protect their intellectual property against model theft…