Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials. - Zhen Liu 069; Tetiana Zubatiuk; Adrian E. Roitberg; Olexandr Isayev (J. Chem. Inf. Model., 2022)

Uncertainty-Aware Yield Prediction with Multimodal Molecular Features. - Jiayuan Chen 003; Kehan Guo; Zhen Liu 069; Olexandr Isayev; Xiangliang Zhang 001 (AAAI, 2024)

Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks. - Yanqiao Zhu 001; Jeehyun Hwang; Keir Adams; Zhen Liu 069; Bozhao Nan; Brock Stenfors; Yuanqi Du; Jatin Chauhan; Olaf Wiest; Olexandr Isayev; Connor W. Coley; Yizhou Sun; et al. (ICLR, 2024)

Proto-Yield: An Uncertainty-Aware Prototype Network for Yield Prediction in Real-world Chemical Reactions. - Kehan Guo; Zhen Liu 069; Zhichun Guo; Bozhao Nan; Olexandr Isayev; Nitesh V. Chawla; Olaf Wiest; Xiangliang Zhang 001 (CIKM, 2025)