Technical Skills

Molecular Dynamics and Free Energy Calculations: Large-scale molecular dynamics (MD) simulations using NAMD, LAMMPS & CHARMM, free energy calculations via WHAM and umbrella sampling for modeling interactions

Density Functional Theory (DFT) and Quantum Chemistry: First-principles simulations with Quantum Espresso, VASP, and Material Studio, applied to band structure analysis, density of states (DOS) calculations, adsorption energy modeling, and electronic structure optimization

Programming and Software Development: Version-controlled scientific computing and simulation workflows using Python, Linux Bash, Tcl, C++, and MATLAB for simulation, data processing, and numerical modeling

Machine Learning and Data Analysis: Experience with supervised and unsupervised ML techniques using Scikit-learn, TensorFlow, PyTorch, applied to data prediction, image classification, and high-dimensional data clustering. Expertise in dimensionality reduction (PCA, t-SNE), regression models, and anomaly detection. Skilled in deep learning (ResNet, CNNs) and foundation models (CLIP) for feature extraction, object detection, zero-shot, and transfer learning

High-Performance Computing (HPC) and Parallelization: Optimization of large-scale MD simulations for multi-node HPC clusters (Frontera & Stampede2 from TACC and Delta from NCSA), implementing MPI-based parallelization, load balancing and multi-threaded Bash scripting to reduce computational time by 30%

Automated Simulation & Workflow Management: Developed custom Tcl, bash & Python scripts to automate multi-step computational pipelines for data extraction, pre-processing, and statistical post-analysis

Device and System Simulation: Experience with COMSOL Multiphysics for electromagnetic and thermal transport modeling, as well as TCAD and PSPICE for simulation of electronic devices

Scientific Writing and Research Communication: Contributed to 3 grant applications & 1 patent, co-authored peer-reviewed publications, and created technical presentations and visual reports for research dissemination