Jay Shah

I am a Ph.D. student in Chemical Engineering at the University of Delaware, advised by Prof. Arthi Jayaraman. My research integrates molecular modeling, atomistic and coarse-grained simulations, and machine learning to understand how molecular structure governs the dynamics and thermodynamics of next-generation polymeric materials.

I completed my B.Tech. in Chemical Engineering at IIT Gandhinagar, where I worked with Prof. Raghavan Ranganathan and Prof. Kabeer Jasuja on computational and materials-focused projects.

My research interests span molecular simulations, polymer physics, and machine learning, with an emphasis on designing and understanding advanced soft materials.

More about me in my resume.

Selected Research

Coarse-grained simulation of polysulfamide and polyurea melts

Comparison of Structure and Properties of Polysulfamide and Polyurea Melts: A Coarse-Grained Simulation Study

Macromolecules (Submitted)

Jay Shah, Arthi Jayaraman

Inverse design workflow for granular hydrogels

Factorial Data-Driven Inverse Design of Granular Hydrogels for Targeted Therapeutic Release

AI for Accelerated Materials Design, NeurIPS 2025

Yasha Saxena#, Po-An Lin#, Jay Shah#, Tracy Asamoah, Arthi Jayaraman, Gaurav Arya, Tatiana Segura

Coarse-grained model of polysulfamide mixtures

Coarse-Grained Molecular Dynamics Simulations of Polysulfamide Mixtures

RSC Applied Polymers, 2025

Jay Shah, Arthi Jayaraman

Journey

  • Summer 2026Internship at Apple, Display Module team
  • Fall 2025Attended AIChE 2025
  • Fall 2024Completed NRT training; “Most Engaging Student” award
  • Fall 2024Presented at AIChE 2024, San Diego
  • Fall 2024ATOM Hackathon: Best Technical Project
  • Fall 2024Joint NRT event at Duke: Best Proposal Pitch
  • Fall 2024Graduate course in Computer Architecture
  • Spring 2024Poster at APS March Meeting, Minneapolis
  • Fall 2023First conference talk, MRS Fall Meeting, Boston
  • Fall 2023Morton ’58 and Donna Collins Chemical Engineering Fellowship
  • Fall 2023Passed the qualifying exam
  • Spring 2023Joined Prof. Arthi Jayaraman’s group and the NRT-MIDAS program
  • Fall 2022Started Ph.D., University of Delaware
  • Summer 2021Research with Prof. Ramin Moghaddass, University of Miami
  • Spring 2020Founded “Annuity”, IITGN’s finance club
  • Spring 2020Council member, IR&P, IITGN
  • Spring 2020Began research with Prof. Kabeer Jasuja
  • Fall 2019Organized Amalthea, IITGN’s technical summit
  • Summer 2019Selected for Invent@IITGN
  • July 2018Joined Chemical Engineering at IIT Gandhinagar
“Be kind”