37 citations · 146 across the 22 of their papers we have counts for
22 papers
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…
Multiscale light-matter dynamics in quantum materials: from electrons to topological superlattices
Taufeq Mohammed Razakh, Thomas Linker, Ye Luo +12
Light-matter dynamics in topological quantum materials enables ultralow-power, ultrafast devices. A challenge is simulating multiple field and particle equations for light, electro…
Beyond Scaling: Chemical Intuition as Emergent Ability of Universal Machine Learning Interatomic Potentials
Shinnosuke Hattori, Kohei Shimamura, Aiichiro Nakano +3
Machine Learning Interatomic Potentials (MLIPs) have successfully demonstrated scaling behavior, i.e. the power-law improvement in training performance, however the emergence of no…
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…
Generative AI-driven forecasting of oil production
Yash Gandhi, Kexin Zheng, Birendra Jha +4
Forecasting oil production from oilfields with multiple wells is an important problem in petroleum and geothermal energy extraction, as well as energy storage technologies. The acc…
Molecular Autonomous Pathfinder using Deep Reinforcement Learning
Ken-ichi Nomura, Ankit Mishra, Tian Sang +3
Diffusion in solids is a slow process that dictates rate-limiting processes in key chemical reactions. Unlike crystalline solids that offer well-defined diffusion pathways, the lac…