Responsibilities include:

• Implementation and integration of ML approaches for computational catalysis

Responsibilities include:

• Prompt engineering, subject matter expert in Computational Sciences (Physics, Chemistry, Materials), Fluid Dynamics, Robotics, and programming.

Responsibilities include:

• Reviewing papers/codes on application of ML in science and tech; Reviewing softwares at JOSS

Responsibilities include:

• Development of Regression and generative AI models to predict the band gap of 1-D and 2-D polymers based on their composition and crystal structure
• Optimization and development of machine learning potential in density functional theory and molecular dynamics calculations
• Enabling Clustering Algorithm for the screening of multi-component elements and high-entropy alloys, which are novel materials with high performance and stability

Responsibilities include:

• Development, Implementation, and Integration of Quantum Methods (DFT, DFTB, TD-DFT)
• Atomistic Modelling, Electronics Structure, Electronic Transport, Molecular Dynamics, Metadynamics and Computational Chemistry, Range-separated Functional
• High Performance Computing on clusters (eg., SDSC Access, Texas Stampede, John Hopkins Rockfish)

• Published 11 peer-reviewed journal articles, 1 book chapter, and 2 conference proceedings during my Ph.D.

Responsibilities include:

• Development and deployment of Cisco’s Quote-to-Order (Q2O) web application in java
• Designed and implemented phishing security vulnerabilities on web browsers using javascript
• Derived insights into user behavior using Data Analysis with Python and SQL
• Translated business requirements into technical specifications