MOFSimplify: Machine Learning Models with Extracted Stability Data of Three Thousand Metal-Organic Frameworks. - Aditya Nandy; Gianmarco Terrones; Naveen Arunachalam; Chenru Duan; David W. Kastner; Heather J. Kulik (CoRR, 2021)

Rapid Exploration of a 32.5M Compound Chemical Space with Active Learning to Discover Density Functional Approximation Insensitive and Synthetically Accessible Transitional Metal Chromophores. - Chenru Duan; Aditya Nandy; Gianmarco Terrones; David W. Kastner; Heather J. Kulik (CoRR, 2022)

Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify. - Freya Edholm; Aditya Nandy; Clorice R. Reinhardt; David W. Kastner; Heather J. Kulik (J. Comput. Chem., 2024)