Speaker: Prof. Sai Gautam Gopalakrishnan
Department of Materials Science and Engineering,
Indian Institute of Science, Bangalore.
Title: "Predicting ionic motion in solids using transfer learning."
Day and Date: Tuesday, December 23, 2025
Time: 10.30 am.
Venue: Room no. 350, Chemistry Department
Second floor, Annex
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Hosted by Prof. Srinivasan Ramakrishnan
Abstract Ionic mobility, which determines the rate performance of several
applications, such as batteries, is exponentially dependent on the ionic
migration barrier (E_m) within solids, a quantity that is difficult to
measure experimentally or estimate computationally. Here, we present a
graph neural network based architecture that leverages principles of
transfer learning to efficiently and accurately predict E_m across a
diverse set of materials. Modifying a pre-trained model on bulk material
properties and adding suitable modifications to the framework, we
fine-tuned our models on a manually-curated literature-derived calculated
dataset of 619 E_m data points. Importantly, our best performing fine-tuned
models display R^2 scores and mean absolute errors that are ~40-70% better
than scratch and classical machine learning models and universal
interatomic potentials. Moreover, our best model generalizes well across
migration pathways, intercalant compositions, and chemistries and also acts
as a robust classification tool (80% accuracy and 82.7% sensitivity in
identifying good conductors). Thus, we establish a pathway for discovering
novel materials with high ionic mobility as well as to predict data-scarce
material properties for different applications.