Implicit solvent coarse-grained model of polyamidoamine dendrimers: Role of generation and pH. - Leebyn Chong; Fikret Aydin; Meenakshi Dutt (J. Comput. Chem., 2016)

Generalizable coordination of large multiscale workflows: challenges and learnings at scale. - Harsh Bhatia; Francesco Di Natale; Joseph Y. Moon; Xiaohua Zhang; Joseph R. Chavez; Fikret Aydin; Christopher B. Stanley; Tomas Oppelstrup; Chris Neale; Sara Kokkila Schumacher; Dong H. Ahn; Stephen Herbein; et al. (SC, 2021)

Emerging Patterns in the Continuum Representation of Protein-Lipid Fingerprints. - Konstantia Georgouli; Helgi I. Ingólfsson; Fikret Aydin; Mark Heimann; Felice C. Lightstone; Peer-Timo Bremer; Harsh Bhatia (CoRR, 2022)

Identifying Orientation-specific Lipid-protein Fingerprints using Deep Learning. - Fikret Aydin; Konstantia Georgouli; Gautham Dharuman; James N. Glosli; Felice C. Lightstone; Helgi I. Ingólfsson; Peer-Timo Bremer; Harsh Bhatia (CoRR, 2022)

Spectroscopy-Guided Discovery of Three-Dimensional Structures of Disordered Materials with Diffusion Models. - Hyuna Kwon; Tim Hsu; Wenyu Sun; Wonseok Jeong; Fikret Aydin; James Chapman 005; Xiao Chen; Matthew R. Carbone; Deyu Lu; Fei Zhou 002; Tuan Anh Pham (CoRR, 2023)

Spectroscopy-guided discovery of three-dimensional structures of disordered materials with diffusion models. - Hyuna Kwon; Tim Hsu; Wenyu Sun; Wonseok Jeong; Fikret Aydin; James Chapman 005; Xiao Chen; Vincenzo Lordi; Matthew R. Carbone; Deyu Lu; Fei Zhou 002; Tuan Anh Pham (Mach. Learn. Sci. Technol., 2024)

Machine Learning-driven Multiscale MD Workflows: The Mini-MuMMI Experience. - Loïc Pottier; Konstantia Georgouli; Timothy S. Carpenter; Fikret Aydin; Jeremy O. B. Tempkin; Dwight V. Nissley; Frederick H. Streitz; Thomas R. W. Scogland; Peer-Timo Bremer; Felice C. Lightstone; Helgi I. Ingólfsson (CoRR, 2025)