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Computational materials scientist with a strong background in research and industrial software engineering and a keen interest in leveraging the predictive capability of molecular scale materials modeling at an industrial scale with the goal of reducing manufacturing cost and improving materials performance. I am looking forward to challenging positions that takes advantage of my skills.

Work experience

Jun 2019Present

Modeling Engineer, Drug Product Development

Celgene Corporation, Summit, NJ, USA
  • Developed molecular scale modeling strategy from molecule to dosage form
  • Developed analysis pipelines for computational fluid dynamics models of drug development processes such as fluidized bed drying and mixing tanks
  • Implemented data ingestion strategies for collecting data from materials profiling experiments and simulations into data lake to develop a digital twin of drug product development
Aug 2018May 2019

Post Doctoral Research Associate

University of Tennessee at Knoxville
  • Preparing molecular dynamics (MD) simulations for the exascale (1e18 FLOPS) computing machines of the future. This is achieved by developing tools that mitigate the issue of MD simulations producing data at a higher rate than it can be written to disk for analysis as a result of the dichotomy in the rate at which FLOPS and I/O OPS capability of high-performance computers is growing. These tools allow in-situ analysis of the MD data at a higher resolution than was possible using traditional post-hoc analysis and saving only necessary data that will be required for further analysis or for continuing simulations
  • Responsible for coordinating an NSF funded multi-university collaborative project (
Aug 2013Jun 2018

Graduate Assistant

Boise State University
  • Developed CUDA capable coarse grained molecular simulations of epoxy resin cure in collaboration with Boeing Research and Technology. Using this model, 2 million particle simulations in cubic volumes of side length 100 nm  can reach 95 % curing in under 10 hours of compute time. This level of computational performance is key to being able to do ensemble averaging and represents the state-of-the-art of polymerization models
  • Improved the performance of the a concrete micro structure model called "Anm" by a factor of 5 using thread parallelization. This enabled the creation of highly densely packed virtual cement models which led to the quantification of the structure of cement particles around irregular shaped aggregates for the first time
May 2010Jul 2013

Senior Systems Specialist

General Electric Company, Bangalore, India
  • Developed a new thin client-based assay development framework for a confocal high content analysis instrument (HCA) used in life sciences which vastly improved the accessibility of the legacy platform
  • Conducted Scrum methodology training for over 35 team members to aid the team transition from a waterfall model of software development to the Agile model
Oct 2008May 2010

Senior Software Engineer

Sasken Communication Technologies, Bangalore, India
  • Achieved 80%+ automation of the test cases for the Bluetooth stack on the Nokia S40 series mobile phones. This drastically reduced the manual test effort and increased productivity by 50%
  • Identified and designed effective test cases for Bluetooth Low Energy (BTLE) specifications
Aug 2004Oct 2008

Senior Software Engineer

Microview Technologies Pte Ltd, Singapore
  • Developed hardware interfacing components for industrial cameras, servo motors and high speed I/O cards for a graphical programming framework which enabled the rapid development and deployment of machine vision applications for inspecting fasteners and image sensors
  • Implemented an extremely reliable machine vision-based measurement tool for the fastener industry using the six sigma Gage Repeatability and Reproducibility  (GRR) method
  • Optimized the garbage collection mechanism to keep the cycle time to be reliably under 60 ms for the fastener inspection system



PhD in Materials Science and Engineering

Boise State University, Boise, ID, United States of America



MS in Materials Science and Engineering

Boise State University, Boise, ID, United States of America

BE in Computer Science

Periyar University, Salem, TN, India


  1. Lu., Y et al. "Three-dimensional mortar models using real-shaped sand particles and uniform thickness interfacial transition zones: Artifacts seen in 2D slices" accepted for publication at Construction and Building Materials (Nov 2019)
  2. Jankowski, E. et al. "Perspective on coarse-graining, cognitive load, and materials simulation". Accepted for publication in Computational Materials Science (Jan 2020)
  3. Do, T. M. A et al. "Towards Monitoring Perspectives for In Situ Workflows". Submitted to IEEE BigData 2019
  4. Thomas, S., Wyatt, M., Do, T. M. A. , Pottier, L.,  da Silva, R. F., Weinstein, H., Cuendet, M. A., Estrada, T., Deelman, E., Taufer, M. "Characterizing In Situ and In Transit Analytics of Molecular Dynamics Simulations for Next-generation Supercomputers". Accepted for publication at eScience 2019
  5. Jankowski, E. et al. "Perspective on Coarse-Graining, Cognitive Load, and Materials Simulation". Submitted to “HOOMD” special issue of Computational Materials Science (2019)
  6. Thomas, S., Alberts, M., Henry, M., M., Estridge, C., and Jankowski, E. "Routine million-particle simulations of epoxy curing with dissipative particle dynamics." The Journal of Theoretical and Computational Chemistry (2018)
  7. Yano, K.H., Thomas, S., Swenson, M.J., Lu, Y., Wharry, J.P. "TEM in situ Cube-Corner Indentation Analysis Using ViBe Motion Detection Algorithm." Journal of Nuclear Materials (2018)
  8. Thomas, S., Lu, Y., and Garboczi, E. (2015). “Improved Model for Three-Dimensional Virtual Concrete: Anm Model.” Journal of Computing in Civil Engineering, American Society of Civil Engineers, 4015027
  9. Lu, Y., Thomas, S., and Garboczi, E. J. (2015). “Nanotechnology in Construction: Proceedings of NICOM5.” K. Sobolev and P. S. Shah, eds., Springer International Publishing, Cham, 301–308
  10. Lu, Y., and Thomas, S. (2015). “Anm Model Approach for Lunar Soil Simulant Properties Study.” Earth and Space 2014, American Society of Civil Engineers, 76–83

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