Interactive exploration of atomic trajectories through relative-angle distribution and associated uncertainties. - Harsh Bhatia; Attila Gyulassy; Valerio Pascucci; Martina Bremer; Mitchell T. Ong; Vincenzo Lordi; Erik W. Draeger; John E. Pask; Peer-Timo Bremer (PacificVis, 2016)

TopoMS: Comprehensive topological exploration for molecular and condensed-matter systems. - Harsh Bhatia; Attila Gyulassy; Vincenzo Lordi; John E. Pask; Valerio Pascucci; Peer-Timo Bremer (J. Comput. Chem., 2018)

Towards MatCore: A Unified Metadata Standard for Materials Science. - Jane Greenberg; Pámela Bóveda-Aguirre; John Allison; Pietro Asinari; Maria Chan; Anand Chandrasekaran; Elif Ertekin; Emmanouel Garoufallou; Giulia Galli; Paolo Giannozzi; Feliciano Giustino; Gerhard Goldbeck; et al. (MTSR, 2024)

Information theory unifies atomistic machine learning, uncertainty quantification, and materials thermodynamics. - Daniel Schwalbe-Koda; Sébastien Hamel; Babak Sadigh; Fei Zhou 002; Vincenzo Lordi (CoRR, 2024)

Grand canonical generative diffusion model for crystalline phases and grain boundaries. - Bo Lei; Enze Chen; Hyuna Kwon; Tim Hsu; Babak Sadigh; Vincenzo Lordi; Timofey Frolov; Fei Zhou (CoRR, 2024)

An information-matching approach to optimal experimental design and active learning. - Yonatan Kurniawan; Tracianne B. Neilsen; Benjamin L. Francis; Alex M. Stankovic; Mingjian Wen; Ilia A. Nikiforov; Ellad B. Tadmor; Vasily V. Bulatov; Vincenzo Lordi; Mark K. Transtrum (CoRR, 2024)

Ice Phase Classification Made Easy with Score-Based Denoising. - Hong Sun; Sébastien Hamel; Tim Hsu; Babak Sadigh; Vincenzo Lordi; Fei Zhou 002 (J. Chem. Inf. Model., 2024)

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)

LTAU-FF: Loss Trajectory Analysis for Uncertainty in atomistic Force Fields. - Joshua A. Vita; Amit Samanta 003; Fei Zhou 002; Vincenzo Lordi (Mach. Learn. Sci. Technol., 2025)

Composable and adaptive design of machine learning interatomic potentials guided by Fisher-information analysis. - Weishi Wang; Mark K. Transtrum; Vincenzo Lordi; Vasily V. Bulatov; Amit Samanta 003 (CoRR, 2025)