shuvam@iiserk:~$ source portfolio.sh
[INFO] Initializing molecular environment...
[INFO] Loading DFT, RAG, ML modules...
[INFO] Loading ATP molecule from local PDB...
[OK] All systems nominal. Launching portfolio.
shuvam@archbox ~/portfolio
⎇ main zsh
OPENMOL // ATP — ADENOSINE TRIPHOSPHATE ● LIVE
PDB ATP
ATOMS 44
FORMULA C₁₀H₁₆N₅O₁₃P₃
DRAG to rotate
ABOUT.log

About Me

RESEARCHER: Shuvam Banerji Seal
INSTITUTION: IISER Kolkata, West Bengal, India
PROGRAM: BS-MS (Chemistry + CS Minor)
// Research Focus: Computational Chemistry x Artificial Intelligence
/* BIOGRAPHY */

I'm Shuvam — a BS-MS student at IISER Kolkata pursuing Chemistry with a Computer Science minor. My research focuses on computational chemistry, information retrieval systems, and AI-driven solutions for scientific challenges. I've developed advanced RAG architectures for verifiable answer synthesis, engineered retrieval models for TREC competitions, and conducted DFT computational modeling of catalysts.

My work spans molecular dynamics simulations to full-stack application development using Python, Java, C, and modern web frameworks. I'm passionate about interdisciplinary research that bridges computational methods with scientific discovery.

skills.json

// Computational

DFT/B3LYP Gaussian 16 ORCA Mol. Dynamics PyMOL VASP

// Programming

Python Java C/C++ JavaScript Three.js

// AI / ML

RAG Systems FAISS Transformers LLMs BM25

// Tools

Git Docker Streamlit Lucene SQLite
Shuvam Banerji Seal
NAMEShuvam B. Seal
ROLEBS-MS Student
INSTIISER Kolkata
SPECChem + CS
STATUS● Active
PROJECTS.sdf

Featured Projects

RAG / Information Retrieval

Hybrid RAG Architecture

Comprehensive RAG pipeline for IISER-K intranet with automated data acquisition, OCR processing, and hybrid search combining dense vector retrieval with BM25 for verifiable answer synthesis.

PythonFAISS Qwen3-4BStreamlit
Status: Completed (2025)
NLP / Search

TREC Retrieval Model

Multi-layer BM-25 filtering with dynamic search-domain contraction and transformer-based query expansion using Local LLMs for TREC 2024 Tip-of-Tongue track. Published in TREC proceedings.

JavaLucene LLMsNLP
Status: Published (2024)
Computational Chemistry

DFT Catalyst Modeling

DFT methods (B3LYP) for MO energy calculations and electronic structure analysis of [VO(SALIEP)(DTP)] as water-reducing catalyst using Gaussian 16 and transition state theory.

DFTGaussian 16 B3LYPCatalysis
Status: To Be Submitted (2025)
Systems / GUI

GTK4 NLP Application

Complete GUI application in C using GTK4 and Glade, with SQLite3 database management and optimized BM25-based retrieval for NLP chatbot functionality on desktop Linux.

CGTK4 SQLite3BM25
Status: Completed (2024)
Bioinformatics

Protein Structure Analysis

Computational analysis of protein-ligand interactions and conformational dynamics using molecular dynamics simulations, with visualization pipelines built on PyMOL and custom Python tooling.

PythonPyMOL MDAnalysisGROMACS
Status: Ongoing
GitHub

More on GitHub

Explore more projects including open-source chemistry tools, web applications, and research code repositories.

View All
CONTACT.gjf

Get In Touch

%chk=contact_request.chk
%mem=4GB
%nprocshared=8
#p B3LYP/6-311G(d,p) Opt Freq

-- Shuvam Banerji Seal - Contact Information --

Email: sbs22ms076@iiserkol.ac.in
Location: IISER Kolkata, West Bengal, India
GitHub: Shuvam-Banerji-Seal
LinkedIn: mastersbs

-- Open to: research collaborations, internships,
scientific computing discussions --
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