Multiple papers accepted by npj Computational Materials, Journal of Chemical Information and Modeling, ICLR, and other journals and conferences. Specific publications include:
- MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs
- Virtual Characterization via Knowledge-Enhanced Representation Learning: from Organic Conjugated Molecules to Devices
- Data-Driven Parametrization of All-Atom Force Fields for Organic Semiconductors
- FAST AND FLEXIBLE 3D MOLECULE DESIGN FRAMEWORK FOR NOVEL ORGANIC OPTOELECTRONIC MATERIALS
- CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
Research Experience
Currently working at DP Technology, mentored by Zhifeng Gao and Guolin Ke. Previously, gained industry research experience through internships at WeChat (Tencent) and Huawei.
Education
Received an M.S. in Information Systems Management from Carnegie Mellon University in 2023; B.S. in Information and Computing Science (Mathematics track) from Xi’an University of Posts and Telecommunications (XUPT), ranked first in his major; had visiting research experiences at the National University of Singapore (NUS) and the Stan Z. Li Lab at Westlake University.
Background
Research interests include molecular design, large language model (LLM) reasoning, and self-evolving agents. Broadly, his interests lie in AI for Science (AI4S), particularly in molecular and materials generation, virtual characterization, and property prediction. Currently exploring LLM-driven reasoning frameworks and multi-agent systems to advance intelligent scientific discovery and molecular design.