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Poster
in
Workshop: Machine Learning Multiscale Processes

Connecting Scales: Learning Dynamics for Efficient Ionic Conductivity Predictions with Graphs

Volha Turchyna · Artem Maevskiy · Alexandra Carvalho · Andrey Ustyuzhanin

Keywords: [ Accelerated Material Discovery ] [ Ionic Conductivity ] [ Solid Electrolytes ] [ Equivariant Graph Neural Networks ]


Abstract:

Multiscale approaches are crucial for advancing our understanding of material properties, particularly in the search for novel solid electrolytes essential for solid-state batteries. Estimating ionic conductivity through traditional molecular dynamics (MD) simulations is computationally intensive, requiring significant time to capture macro-scale behavior from micro-scale interatomic interactions. This work addresses the challenge of connecting micro-scale interatomic potentials with macro-scale conductivity measurements. We propose using equivariant graph neural networks to develop a faster mapping between these scales, significantly enhancing the efficiency of ionic diffusion predictions. This proof-of-concept demonstrates the potential to accelerate material discovery for solid electrolytes, addressing a critical need in energy storage technology.

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