Seminar by Prof. Sai Gautam Gopalakrishnan (IISc. Bangalore) on "Predicting ionic motion in solids using transfer learning."

23 Dec 2025
Seminar Room # 350, second floor annex

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

 

Talk Title : "Predicting ionic motion in solids using transfer learning."
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.