Publications

Conference Papers

AAAI 2026 Undergraduate Consortium Towards Data-Efficient Deep Learning for RNA 3D Structure Prediction and Design. Author: Yimeng Liu.

ICML 2026 LatentChem: From Textual CoT to Latent Thinking in Chemical Reasoning. Authors: Xinwu Ye, Yicheng Mao, Jia Zhang, Yimeng Liu, Li Hao, Fang Wu, Zhiwei Li, Yuxuan Liao, Zehong Wang, Yingcheng Wu, Zhiyuan Liu, Zhenfei Yin, Li Yuan, Philip Torr, Huan Sun, Xiangxiang Zeng, Mengdi Wang, Le Cong, Shenghua Gao, Xiangru Tang

Canadian Undergraduate Conference on AI (CUCAI) 2025 RiboFold — Ribozyme RNA 3D Folding Prediction. Authors: Yimeng Liu*, Purav Gupta*, Nicholas Carbones, Xin Lei Lin, Flora Liu, Ahmad Khan, Rahul Selvakumar.

Journal Papers

Cell Systems (in review) BC-Design: A Biochemistry-Aware Framework for Inverse Protein Design. Authors: Xiangru Tang*, Xinwu Ye*, Fang Wu*, Yimeng Liu, Anna Su, Antonia Panescu, Guanlue Li, Daniel Shao, Dong Xu, Mark Gerstein.

Not published

ICML 2026, Women in Machine Learning Symposium Trajectory-Based Confidence for Efficient Hint Retrieval in Agentic SLMs. Yimeng Liu*, Priyanka Mary Mammen*, Mahalakshmi Venkateswarlu

Alchemical Exchange Invariant Machine Learning for Data-Efficient Exploration of Chemical Space Undergraduate Research Project with Professor Anatole von Lilienfeld

Input Representation Matters: A Comparative Study of LLM Strategies for Structured Biochemical Data Summer Research Project at the National University of Singapore, with Yeoh Jing Wui and Professor Poh Cheuh Loo

*: Equal contribution.