Understanding molecular-level behavior of the catalyst is at the heart of my Ph.D. research.
Working in close collaboration with experimentalists, at Purdue and beyond, I develop atomic-scale computational models through a combination of chemistry, physics, data science, and machine-learning that capture the essential structure-function properties of the real-world catalyst. These models are used to identify physical/chemical transformations of the catalysts; the impact these transformations have on their catalytic activity, and propose design principles governing the performance of the catalyst. The primary focus of my work is on improving fuel-cell technologies to develop sustainable alternatives to fossil fuel resources for meeting future energy demands.
In addition, I am part of CISTAR - an engineering research center, developing a free web-based tool to estimate, analyze, and compile the hazards associated with setting up a lab-scale chemical reaction. This tools aims to democratize setting up lab-scale experiments and provide a platform to identify likely chemical/operational hazards when doing so. This work is supported by NSF as part of CISTAR consortium and jointly supervised by Purdue Process Safety and Assurance Center (P2SAC)
Besides research, I am passionate about cooking, experimenting with different tastes and textures (link to some latest experiments); love to go down internet rabbit holes, and enjoy long bike rides.
Minimal example explaining how bayesian optimization works
Regression model to predict median house values in Californian districts
High throughput screening of Materials Project dataset for estimating perovskite bulk stability. For selected candidates, analyze their surface morphology using ab-initio thermodynamic analysis.
Analyze 6000+ recipes to find relations between spices most frequently used in Indian cuisine.
Example of how to implement a convolutional neural network in PyTorch
Notebook looking at workings of SVM (support vector machine).
Scrapped IMDB database to analyze trends in Bollywood movie ratings and release volume over the years
Generate a list of S&P 500 companies and plot their market valuation over the months.
List of peer-reviewed articles based on the projects I have been part of.
Research and Development intern in Chemometric & AI (M&E) and Cheminformatics (Core R&D) department.
Worked as Process Engineering intern for the Oil & Gas sector. Worked on following projects:
Responsible for developing and managing the festival online registration and landing portal. Lead designing of promotion and publicity material. Lead organizer of IDP (Industry Defined Problem), one of the primary events of the festival with approximate audience of 1000.
Worked in the manufacturing and formulation department. Handled following projects:
Worked as an intern in the manufacturing (R&D) and distribution (supply-chain) facility. Main project was on scaling up manufacturing protocols for an API
In charge of designing merchandise and promotional media for the festival
Thesis topic: Structural and Kinetic Modeling of Heterogeneous Catalysts Using First-Principles and Machine Learning