3 citations · 3 across the 2 of their papers we have counts for
4 papers
MOSAIC: Addressing Space for Local, Steerable, and Scalable Atomistic Generation
Ishan Nadkarni, Sebastien Hamel, Flynn Walsh +1
Generative models are opening new possibilities in molecular discovery and materials science. Realizing this potential, however, requires both local control over atomic placement a…
Generative Quasi-Continuum Modeling of Confined Fluids at the Nanoscale
Bugra Yalcin, Ishan Nadkarni, Jinu Jeong +2
We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively lo…
DiffGLE: Differentiable Coarse-Grained Dynamics using Generalized Langevin Equation
Jinu Jeong, Ishan Nadkarni
Capturing dynamical fidelity at the coarse-grained scale remains a central challenge in systematic molecular modelling. The generalized Langevin equation, rooted in the Mori--Zwanz…
A Data-Driven Approach to Coarse-Graining Simple Liquids in Confinement
Ishan Nadkarni, Haiyi Wu, Narayana. R. Aluru
We propose a data-driven framework for identifying coarse-grained (CG) Lennard-Jones (LJ) potential parameters in confined systems for simple liquids. Our approach involves the use…