The field of quantum materials captivates scientists with its seemingly endless possibilities. By studying matter at nature's most fundamental level, researchers unlock extraordinary phenomena—superconductivity, Mott transitions, topological insulators, spin liquids, and other exotic properties. Yet these emergent behaviors remain largely unexplored by mechanical engineers. As someone trained in mechanical engineering, I recognized an opportunity to bridge this gap by framing quantum materials through concepts and examples more familiar to my discipline. This perspective aims to provide mechanical engineers with a concise yet thorough introduction to the field.
I recently completed a machine learning project focused on predicting lithium-ion migration barriers in battery materials using graph neural networks. The goal was to accelerate diffusion barrier estimation, which is traditionally computed using expensive DFT-NEB simulations. I trained a geometry-aware GNN on 122,000 approximate migration barriers (BVSE-NEB) and then fine-tuned it on 1,681 high-fidelity DFT barriers. The key result: transfer learning reduced DFT test error by over 50% compared to training on DFT alone. This work demonstrates that large-scale approximate physics simulations can effectively serve as pretraining corpora for high-accuracy quantum predictions, offering a scalable pathway for accelerating battery materials discovery.
I have been doing some small projects through out the year which i have added to GitHub. It can be broadly classified as:
General Mechanics codes (including Mathematica, Python, C++)
Quantum Mechanics Solver Code.
I contributed to the development of the Locally Self-Consistent Multiple Scattering (LSMS) code, a Kohn-Sham DFT solver written in Fortran and optimized for supercomputing architectures. Within this framework, I implemented the Recursive Projection Method as an advanced mixing scheme to accelerate convergence in non-linear self-consistent field calculations.
Kaggle - Machine Learning Competition.
This is a place to store my Kaggle Machine Learning competition projects.
General Machine Learning Projects.
This includes Agentic and Machine Learning Projects together.