Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties. - Zeren Shui; George Karypis (ICDM, 2020)

Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties. - Zeren Shui; Daniel S. Karls; Mingjian Wen; Ilia A. Nikiforov; Ellad B. Tadmor; George Karypis (NeurIPS, 2022)

Fine-Tuning Language Models on Multiple Datasets for Citation Intention Classification. - Zeren Shui; Petros Karypis; Daniel S. Karls; Mingjian Wen; Saurav Manchanda; Ellad B. Tadmor; George Karypis (EMNLP (Findings), 2024)

Open Materials Generation with Stochastic Interpolants. - Philipp Höllmer; Thomas Egg; Maya M. Martirossyan; Eric Fuemmeler; Amit Gupta; Zeren Shui; Pawan Prakash; Adrian Roitberg; Mingjie Liu; George Karypis; Mark K. Transtrum; Richard G. Hennig; et al. (CoRR, 2025)