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.
Workshop Papers
NeurIPS 2026, Women in Machine Learning Workshop Recovering Hidden Chemistry: Improving LLM Fine-Tuning on Metabolic Pathways. Author: Yimeng Liu. Grew out of my SERIUS research internship at the National University of Singapore.
ICML 2026, Women in Machine Learning Workshop Trajectory-Based Confidence for Efficient Hint Retrieval in Agentic Small Language Models. Authors: Yimeng Liu*, Priyanka Mary Mammen*, Mahalakshmi Venkateswarlu.
Journal Papers
Cell Systems (in review) — preprint on bioRxiv, 2024 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.
Independent Research Projects
Unhobble Science: Building a Model-Adaptive Layer in Chemistry Agents Undergraduate Research Project advised by Professor Alán Aspuru-Guzik and Professor Varinia Bernales.
Reliable Agentic Reasoning and Decision Making in Self-Driving Labs Machine Learning Research Student at the Acceleration Consortium.
Alchemical Exchange Invariant Machine Learning for Data-Efficient Exploration of Chemical Space Undergraduate Research Project advised by Professor Anatole von Lilienfeld
*: Equal contribution.