Shuvam Banerji Seal

Computational chemist and AI researcher at IISER Kolkata.

shuvam@archbox ~/portfolio branch main, zsh

3dz² orbital of hydrogen n = 3, l = 2, m = 0

Each of the 2,400 dots is a Monte Carlo sample of |ψ|², a place the electron is likely to be. Vermilion and teal are the two signs of ψ. Drag to rotate.

I'm a fifth-year BS-MS student at IISER Kolkata, majoring in chemistry with a minor in computer science. I work on information retrieval and language-model evaluation, simulate molecules with DFT and molecular dynamics, and write the software both need.

This year I'm co-organising the SycoLex track at FIRE 2026 and building two companies, iFiNN and UnderWater AI.

Research

Most of my published work is in information retrieval: getting the right evidence in front of a person or a language model. In chemistry I work computationally, with DFT on catalysts and molecular dynamics.

  1. 2026

    AgriIR: A scalable framework for domain-specific knowledge retrieval

    ECIR 2026. First author, with Aheli Poddar, Alok Mishra and Dwaipayan Roy. A configurable retrieval-augmented pipeline for agricultural questions, released with a 15,247-entry dataset.

  2. 2026

    SycoLex: legal cases for testing statute prediction and sycophancy in language models

    1,954 cases from three jurisdictions. Under review for the CIKM 2026 resource track, and the data behind the FIRE 2026 shared task I co-organise.

  3. 2025

    Hierarchical opinion classification using large language models

    FIRE 2025, CEUR-WS vol. 4173. First author, with Alok Mishra and Utkarsha Ghosh.

  4. 2024

    IISERK@ToT_2024: Query reformulation and layered retrieval for tip-of-tongue items

    TREC 2024. Joint first author with Subinay Adhikary, with Soumyadeep Sar and Dwaipayan Roy. Finding a book or film from a half-remembered description; recall@1000 of 0.807.

  5. In prep.

    Computational modelling of [VO(SALIEP)(DTP)] as a water-reducing catalyst

    DFT study of a vanadium complex, with Soumyajit Roy.

Software

Things I've built for simulation, retrieval and teaching. Nearly all of it is open source.

ATP, 44 atoms. Point at an atom to name it. C H N O P

Molecule3D

A molecular viewer and LAMMPS workbench that runs on the GPU in your browser. Open LAMMPS data, XYZ, PDB or CIF files, assemble input scripts from 186 commands, and play back dump trajectories.

Runs on
WebGPU and three.js, no install
Reads
LAMMPS data and dump, XYZ, PDB, CIF
Written in
TypeScript and React

Open Molecule3D Source

Teal marks links and the orbital's negative lobes. Vermilion marks its positive lobes.

Chemistry and simulation

  • Introduction to molecular simulation A beginner's talk with slides and a runnable workflow.
  • DFT notes Density functional theory from Hohenberg–Kohn to Kohn–Sham.
  • Perlin-noise structure search Tests Perlin-noise moves in basin hopping. Across 13 test suites they never beat a matched Gaussian baseline.
  • opngx Reads Optronis high-speed camera files pixel-exactly, with sub-pixel tracking for optical-trap experiments.

Retrieval and language models

  • AgriIR Six-stage retrieval-augmented generation framework.
  • FIRE 2026 SycoLex track Shared task on statute prediction and sycophancy in legal LLMs.
  • LLM Whisperer 900+ curated resources on RAG, agents, fine-tuning, evaluation and safety.

Teaching

Apps and games

All 92 public repositories are on GitHub, or browse them by language.

Companies and roles

  1. 2025 to now

    iFiNN

    Co-founder and lead developer of an AI fintech company that builds trading alerts. Funded by MeitY Startup Hub (GENESIS) and incubated at RISE Foundation, IISER Kolkata.

  2. 2025 to now

    UnderWater AI

    Co-founder and CTO. Software that cleans up murky underwater footage. Same funding and incubator.

  3. 2026

    FIRE 2026, SycoLex track

    Co-organiser, with colleagues at IISER Kolkata, UBO in France and the University of Amsterdam.

  4. 2025 to now

    Slashdot, IISER Kolkata

    President of the programming and design club.

  5. 2025

    HistoXai, Astroloop Technologies, Bangalore

    Research intern. Compared more than 30 open-source quality control tools for digital pathology slides.

  6. 2025

    Hybrid RAG with cited answers, IISER Kolkata

    With Dwaipayan Roy: BM25 and dense retrieval fused by reciprocal rank fusion, answering questions with the sources attached.

Prizes and scholarships

  • UIDAI Data Hackathon 2026, first prize (₹2,00,000)
  • Capital One Launchpad 2025, top 14 of 5,073 teams with IndicAgri
  • ChemEnigma 2025, IISc Bangalore, first place
  • Reliance Foundation undergraduate scholar, 2023

Tools on this site

Utilities I built for coursework, research and friends. Most run entirely in your browser, so your files stay on your machine.

Chemistry

Documents

Audio and image

Language models and code

Writing

More on the blog and in my notes.

Shuvam Banerji Seal

Get in touch

Before IISER I spent a year studying physics at the University of Calcutta. I've taught programming and science privately since 2018, and I wrote a book, MindScapes, in 2020.

I'm looking for PhD positions and research collaborations in retrieval, language-model evaluation and computational chemistry. Email is the quickest way to reach me.

sbs22ms076@iiserkol.ac.in

Or leave a message