Pranoy Ray

Spatial Statistics for Screening Molecular Structures

ABSTRACT The dominant paradigm in computational materials discovery relies on heavily parameterized deep architectures, including message‐passing graph and equivariant networks, that typically require large density functional theory (DFT)‐labeled training sets and produce nonconv...

Unraveling the PFAS Helix: A Statistical Approach

Abstract The extreme persistence of per- and polyfluoroalkyl substances (PFAS) in the environment is rooted in their three-dimensional molecular conformation. The helical twist adopted by perfluoroalkyl chains due to hyperconjugation involving their recalcitrant C–F bonds governs...