AI RESEARCH
Teaching Molecular Dynamics to a Non-Autoregressive Ionic Transport Predictor
arXiv CS.AI
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ArXi:2605.09311v1 Announce Type: cross Unlike most static material properties widely studied in the machine learning literature, ionic transport properties are inherently dynamic, making their fast and accurate prediction from static atomic structures challenging. The current standard approach, molecular dynamics (MD) simulations, suffers from prohibitively high computational cost.