Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression. - Lixue Cheng; Jiace Sun; J. Emiliano Deustua; Vignesh C. Bhethanabotla; Thomas F. Miller III (CoRR, 2022)

A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics. - Shengchao Liu; Weitao Du; Yanjing Li; Zhuoxinran Li; Vignesh C. Bhethanabotla; Nakul Rampal; Omar Yaghi; Christian Borgs; Anima Anandkumar; Hongyu Guo; Jennifer T. Chayes (CoRR, 2024)

OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems. - Beomseok Kang; Vignesh C. Bhethanabotla; Amin Tavakoli; Maurice D. Hanisch; William A. Goddard III; Anima Anandkumar (CoRR, 2025)