Devarsh Shroff

Devarsh Shroff

About Me

Hi! I’m Devarsh Shroff, upcoming junior in Computer Science student at San Jose State University (SJSU). I’m passionate about software development and also an AI/ML enthusiast, and currently exploring research opportunities in this field.

🛠 Skills & Technologies

  • Programming Languages: Python, C++, MySQL, Assembly Language, BASH
  • Tools: Git, VS Code, Pycharm, Clion
  • OS: macOS
  • Others: TensorFlow (keras), NetwrokX, scikit-learn, xTB, etc.

📚 Projects or SIMCODES Contributions

📌 Automating the Fragmentation of proteins

Description: This project aims to accelerate energy calculations for proteins by automating fragmentation using graph-based machine learning techniques. We developed a pipeline that uses clustering algorithms (Spectral Clustering, Louvain Method) on molecular graphs to generate chemically accurate fragments, applying hydrogen capping, and runs xTB(energy calculations) calculations in parallel. We worked on manual validation of capping techniques, hyper-parameter tuning across 2,500+ peptides helped optimize fragmentation accuracy. Chemically-aware edge weighting further improved results, significantly reducing error. Our goal is to further reduce the energy difference and scale the program for proteins.
Tech Stack: Python, Bash, CLI, xTB, Conda, scikit-learn,NetworkX, etc.
Link: Devarsh_Repo

📈 Goals for This Internship

  • Learn more about collabrating in a research environment
  • Apply AI/ML Skillset to Analyse Protien Fragmentation
  • strengthen AI/ML based Python Libraries
  • Document my learning journey
  • Learn many new skills with hands on experience

🔗 Links

Advice for Future Students

Research experience is very different from classroom learning; it’s hands-on, exploratory, and full of unknowns. Be curious and proactive, think about different ways to approach the problem and don’t hesitate to dig into the details. Mentors are there to guide you and help you see the bigger picture, but you’ll also have the freedom to explore your own solutions. Most importantly, enjoy the experience, connect with others, ask questions, and make the most of your time at Ames!