3 papers
cs.CE2026
Toward Exascale AI for Science: A Scalable AI Skill for Autonomous Microkinetics Discovery
Ken-ichi Nomura, William Dawson, Nabankur Dasgupta +4
We present a scalable AI-driven framework that advances autonomous scientific discovery by combining agentic workflow automation, high-performance computing, and scientific surroga…
cond-mat.mtrl-sci2025
Emerging Ferroelectric Domains: Stacking and Rotational Landscape of MoS2 Moire Bilayers
Anikeya Aditya, Ayu Irie, Nabankur Dasgupta +3
The structures and properties of moire patterns in twisted bilayers of two-dimensional (2D) materials are known to depend sensitively on twist angle, yet their dependence on stacki…
cond-mat.mtrl-sci2025
Allegro-FM: Towards Equivariant Foundation Model for Exascale Molecular Dynamics Simulations
Ken-ichi Nomura, Shinnosuke Hattori, Satoshi Ohmura +6
We present a foundation model for exascale molecular dynamics simulations by leveraging an E(3) equivariant network architecture (Allegro) and a set of large-scale organic and inor…