14 papers
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…
Active Advantage-Aligned Online Reinforcement Learning with Offline Data
Xuefeng Liu, Hung T. C. Le, Siyu Chen +4
Online reinforcement learning (RL) enhances policies through direct interactions with the environment, but faces challenges related to sample efficiency. In contrast, offline RL le…
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…
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…
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…
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches
Xuefeng Liu, Songhao Jiang, Xiaotian Duan +14
Protein-ligand binding is the process by which a small molecule (drug or inhibitor) attaches to a target protein. Binding affinity, which characterizes the strength of biomolecular…