5 papers · 1 filter
Vibrational, structural, and chemical fingerprints of ion diffusion in crystalline solids
Gavin Winter, Juno Nam, Rafael Gómez-Bombarelli
Predicting mobile-ion self-diffusivity from molecular dynamics (MD) simulations is essential for identifying promising solid-state electrolytes, but directly simulating ion d…
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
Universal Framework for Decomposing Ionic Transport into Interpretable Mechanisms
KyuJung Jun, Pablo A. Leon, JurÄis Ruža +2
Understanding mechanisms of ion transport in bulk materials is central to designing next-generation ion conductors for energy storage devices, yet studies employing all-atom molecu…
Flow Matching for Accelerated Simulation of Atomic Transport in Crystalline Materials
Juno Nam, Sulin Liu, Gavin Winter +3
Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular,…
Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials
Juno Nam, Jiayu Peng, Rafael Gómez-Bombarelli
Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have…