Discovery of Self-Assembling π-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation. - Kirill Shmilovich; Rachael A. Mansbach; Hythem Sidky; Olivia E. Dunne; Sayak Subhra Panda; John D. Tovar; Andrew L. Ferguson (CoRR, 2020)

DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces. - Michael S. Jones; Kirill Shmilovich; Andrew L. Ferguson (CoRR, 2023)

DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries. - Kirill Shmilovich; Benson Chen; Theofanis Karaletsos; Mohammad M. Sultan (J. Chem. Inf. Model., 2023)