Abhijeet Dhakane
PhD Data Science and Engineering
I am a computational materials scientist trained at the intersection of atomistic simulation, artificial intelligence, and high-performance computing. I completed my Ph.D. in Data Science and Engineering through the Bredesen Center at the University of Tennessee, with my doctoral research conducted at Oak Ridge National Laboratory. I hold a Master of Science in Mechanical Engineering from the University of Texas at Arlington (2019) and a Bachelor of Engineering in Mechanical Engineering from Savitribai Phule Pune University, Pune (2016).
My research spans computational materials science and AI4Science, with a focus on understanding and controlling defect-, interface-, and field-driven nanoscale behavior in functional materials relevant to next-generation memory, energy, and neuromorphic devices. I work across materials classes including ferroelectric oxides, polymers, 2D materials, and heterogeneous interfaces. My approach integrates large-scale molecular dynamics with machine learning, deep learning, and autonomous workflows to enable simulation-driven discovery, with particular interest in inverse design under uncertainty and the mechanistic interpretability of scientific machine learning models.
On the job market: I am actively seeking research positions in computational materials science and AI4Science. Please feel free to reach out regarding potential opportunities.
News
2024 March
Presented the research on Understanding Switching in Hexagonal Ferroelectrics by Combining Large-scale Reactive MD and Experiments at APS March Meeting 2024, Minneapolis, MN.
2023 June
Our research article A Graph Dynamical neural network approach for decoding dynamical states in ferroelectrics is now online. paper
2023 March
Presented the research on Understanding Dynamics of Heterogeneous Ferroelectric Oxides at the Nanoscale using Graph Neural Networks on Reactive Force-Field Simulations at APS March Meeting 2023, Las Vegas, NV.
2021 April
Released a dataset of large-scale molecular dynamic trajectories with field-based switching for BaTiO3. Dataset
2020 December
Our paper Molecular dynamics simulations of separator-cathode interfacial thermal transport in a Li-ion cell is now online. paper
2019 August
Started PhD in Data Science and Engineering at Bredesen Center joint program by University of Tennessee Knoxville and Oak Ridge National Laboratory.
2019 August
Defended Master's Thesis and completed MS at University of Texas at Arlington.
2019 July
Our research article Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni0.5Ag0.5 - A Molecular Dynamics Study is now online. paper
2018 September
Started internship at Oak Ridge National Laboratory.
Publications
Smoky Mountain Data Challenge 2021 – An Open Call to Solve Scientific Data Challenges Using Advanced Data Analytics and Edge Computing
Abhijeet Dhakane
,
et al.
Springer International Publishing 2022
Molecular dynamics simulations of separator–cathode interfacial thermal transport in a Li-ion cell
Abhijeet Dhakane
,
Vikas Varshney
,
Juan Liu
,
Hendrik Heinz
,
Ankur Jain
Surfaces and Interfaces 2020
Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self-Assembly of Bi-metallic Ni0.5Ag0.5
R. H. Allaire
,
Abhijeet Dhakane
,
R. Emery
,
P. Ganesh
,
P. D. Rack
,
L. Kondic
,
L. Cummings
,
M. Fuentes-Cabrera
Nanomaterials 2019
Understanding Switching in Hexagonal Ferroelectrics by Combining Large-scale Reactive MD and Experiments
Abhijeet Dhakane
,
Alireza Sepehrinezhad
,
Kyle Kelley
,
Adri van Duin
,
P. Ganesh
CNMS User Meeting 2024
Understanding Switching in Hexagonal Ferroelectrics by Combining Large-scale Reactive MD and Experiments
Abhijeet Dhakane
,
Alireza Sepehrinezhad
,
Kyle Kelley
,
Adri van Duin
,
P. Ganesh
APS March Meeting 2024
Understanding Dynamics of Heterogeneous Ferroelectric Oxides at the Nanoscale Using Graph Neural Networks on Reactive Force-Field Simulations
Abhijeet Dhakane
,
Tian Xie
,
Dundar Yilmaz
,
Adri van Duin
,
Bobby G. Sumpter
,
P. Ganesh
OPRA Symposium, Oak Ridge National Laboratory 2023
Understanding Dynamics of Heterogeneous Ferroelectric Oxides at the Nanoscale Using Graph Neural Networks on Reactive Force-Field Simulations
Abhijeet Dhakane
,
Tian Xie
,
Dundar Yilmaz
,
Adri van Duin
,
Bobby G. Sumpter
,
P. Ganesh
APS March Meeting 2023
Unraveling Hidden Order and Dynamics in a Heterogeneous Ferroelectric System Using Machine Learning
Abhijeet Dhakane
,
P. Ganesh
,
N. Sivadas
Smoky Mountain Data Challenge 2021