On the Markov Property of Neural Algorithmic Reasoning: Analyses and Methods. - Montgomery Bohde; Meng Liu 015; Alexandra Saxton; Shuiwang Ji (ICLR, 2024)

Equivariant Graph Network Approximations of High-Degree Polynomials for Force Field Prediction. - Zhao Xu 005; Haiyang Yu 005; Montgomery Bohde; Shuiwang Ji (Trans. Mach. Learn. Res., 2024)

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems. - Xuan Zhang; Limei Wang; Jacob Helwig; Youzhi Luo; Cong Fu 003; Yaochen Xie; Meng Liu 015; Yuchao Lin; Zhao Xu 005; Keqiang Yan; Keir Adams; Maurice Weiler; et al. (Found. Trends Mach. Learn., 2025)

DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra. - Montgomery Bohde; Mrunali Manjrekar; Runzhong Wang; Shuiwang Ji; Connor W. Coley (CoRR, 2025)

A Materials Foundation Model via Hybrid Invariant-Equivariant Architectures. - Keqiang Yan; Montgomery Bohde; Andrii Kryvenko; Ziyu Xiang; Kaiji Zhao; Siya Zhu; Saagar Kolachina; Doguhan Saritürk; Jianwen Xie; Raymundo Arróyave; Xiaoning Qian; Xiaofeng Qian; et al. (CoRR, 2025)