Sandip Giri

SUMMARY OF QUALIFICATIONS

Computational chemist with expertise in molecular modeling, cheminformatics, and machine learning-driven property prediction
Research focuses on the exploration of chemical space, specifically, cluster aggregates, strained hydrocarbons for high-energy-density sustainable aviation fuels and Thermally Activated Delayed Fluorescence (TADF) molecules
Skilled in automation of high-throughput screening and workflow management for accelerated discovery
Advanced and extended https://github.com/anooplab/pyar, a stochastic LEGO-based molecule generator, applied successfully to identify 20 novel hydrocarbon aviation fuel candidates and 16 novel cage-like molecules for medicinal chemistry
Developed https://github.com/sandipgiri576/cspilot, an agentic computational chemistry platform integrating ORCA, xTB, Multiwfn, global minima discovery, material design, LangGraph, and open source tools for automated molecular generation, workflow planning, verification, and reporting
Creator of https://hydromol.github.io, a web-based application for hydrocarbon exploration and visualization of chemical space
Discovery of 42 synthesizable novel TADF molecules with LEGO approach
Published 7 peer-reviewed research articles in high-impact journals, with 1 additional manuscript in revision and 1 more in preprint

EDUCATION

PhD, Chemistry, Indian Institute of Technology (IIT) Kharagpur 2020 – Feb 2026

Thesis: "Automated Chemical Space Exploration Using Machine-Learned Potential and Data-Driven Property Prediction"
Advisor: Prof. Anoop Ayyappan

MSc, Chemistry, National Institute of Technology (NIT) Durgapur 2018 – 2020

Specialization: Advanced Physical Chemistry (1st Class)
Thesis: "Formation of Complex Aromatic Hydrocarbons from Propene in Titan's Atmosphere"
Advisor: Prof. Subhas Ghosal

BSc, Chemistry, Vidyasagar University, West Bengal 2015 – 2018

Graduated with 1st Class

TECHNICAL SKILLS

Core Competencies: Chemical space exploration, molecular design, machine learning-driven property prediction, and multi-scale studies
Software/Packages: Proficient in ORCA, Gaussian, SHARC (surface hopping), xTB, CREST, and Multiwfn
Machine Learning: Experienced with ML potentials and frameworks including AIQM2, Chemprop, AIMNet2, MACE, D-MPNN, SVM and relvenet ML algorithms
Programming languages: Python, Bash, LLM, Agent, webapp, SLURM, and working knowledge of Fortran for HPC job scheduling and data handling
Software Development: Developer and advanced user of PyAr (https://github.com/anooplab/pyar), a framework extended for atomic cluster generation, reaction pathway exploration, and high-throughput virtual screening. Skilled in building web applications

NOTABLE SOFTWARE DEVELOPMENT

CSPilot – Agentic Computational Chemistry Platform

Creator and Lead Developer

Developed an AI-driven workflow platform integrating ORCA, xTB, Multiwfn, global minima discovery, catalyst design tools (stk, ASE, AGAPI), LangGraph, and open source tools
Implemented automated molecular generation, workflow planning, verification, and reporting capabilities
Supports comprehensive quantum chemistry workflows, structure generation, and agent-based execution
Technical Stack: LangGraph, PyTorch, Streamlit web server, agent building, NLP, Language models, MongoDB

Resources: GitHub Repository | Documentation | DOI: 10.5281/zenodo.20568039

SELECTED PUBLICATIONS

Sandip Giri, Satpati, S., Roy, Tarun, Ghosal, S., Anoop, A., "Computational Exploration of Small Hydrocarbon Networks: A Stochastic Generation and DFT Refinement Framework." Journal of Computational Chemistry 46 (25), e70236 (2025). (IF=4.8) DOI: 10.1002/jcc.70236
Sandip Giri, Anoop, A., "Exploring the Chemical Space of Non-Covalent Molecular Clusters using Automated Cluster Building Algorithm and Neural Network Potential." Journal of Computational Chemistry 46 (32), e70287 (2025). (IF=4.8) DOI: 10.1002/jcc.70287
Sandip Giri, Anoop, A., "Data-Driven Exploration of Synthesizable Strained Hydrocarbons as High-Energy-Density Candidates for Sustainable Aviation Fuels." Sustainable Energy and Fuels, (IF=4.1) DOI: 10.1039/D6SE00364H
Sandip Giri, Anoop, A., " Chemical Space Exploration of Organic Donor-Acceptor TADF Emitters and Molecular Design." Journal of Materials Chemistry C, (IF=5.2) DOI: 10.1039/D6TC00707D
"From Knowledge to Action: Outcomes of the 2025 Large Language Models (LLM) Hackathon for Applications in Materials Science and Chemistry." , Digital Discovery https://arxiv.org/pdf/2605.03205.
Banerjee, M., Sandip Giri., Anoop, A., "Computational Investigation of Meso-Substituted, Heavy Atom-Free BODIPY Derivatives as Photosensitizers: Insights From TDDFT and Dynamics Studies." Chemistry - An Asian Journal 20, e202401325 (2025). (IF=3.3) DOI: 10.1002/asia.202401325
Debnath, S., Sandip Giri., Mani, G., "Selective synthesis of the missing tiara-like Ni10, Ni5, and Ni6 thiolates by the C-S bond cleavage of bis(thioether) molecules with a DFT study." Dalton Transactions 53, 14875-14886 (2024). (IF=3.3) DOI: 10.1039/d4dt02047b
Sarkar, A. P., Sahu, R., Sandip Giri., Anoop, A., Reddy, S. K., "Exploring the Conformational Space of a Sulfonyl-Based Ionic Liquid on Platinum-Based Mono and Bimetallic Surfaces." Langmuir 41, 3187-3198 (2025). (IF=3.9) DOI: 10.1021/acs.langmuir.4c03883
Saraswathy, S. U., Lalithabai, L. C., Sandip Giri., Ayoob, S., Haleema, S., Anoop, A., Sumalekshmy, S., "Hydrogen Bond-Assisted Excited State Switching and Fluoride Responsive Behavior of Orthogonal Spiroborate Ester Derived from Naturally Occurring α-Mangostin." European Journal of Organic Chemistry 28 (21), e202401411 (2025). DOI: 10.1002/ejoc.202401411

LEADERSHIP & SOFT SKILLS

Guided and mentored 8 MSc students in their research and thesis projects
Lead multiple computational chemistry research projects independently from conceptualization to publication
Highly collaborative team player with a track record of bridging computational and experimental workflows
Hardworking and adaptable; proven ability to learn and implement cutting-edge technologies and ML frameworks quickly

CONFERENCES & PRESENTATIONS

Theoretical Chemistry Symposiums 2025 (IIT Bombay): Chemical Space Exploration of synthesizable organic D-A TADF Emitters (Poster)
WATOC 2025 (Norway): Chemical Space Exploration of TADF Emitters via ML-Driven Multi-Objective Optimization (Poster)
Theoretical Chemistry Symposiums 2023 (IIT Madras): PyMLGen: An Efficient and Accurate Explorations of Molecule Generation in Chemical Space (Poster)
RAC-TCA 2022 (NIT Meghalaya): Exploration of Hydrocarbon Chemical Space (Poster)

TRAINING & WORKSHOPS

Machine Learning for Chemistry and Drug Design (12-week course), iHub Data, IIIT Hyderabad (2022)
Introduction to Using Gaussian, Virtual Winter School on Computational Chemistry (2022)
Simulation methods in Scientific Computing, NSM Nodal Center on HPC & AI, IIT Kharagpur (2021)
Tools and Techniques to Perform Molecular Modelling and Computer-Aided Drug Design, NIPER Guwahati (2021)
Molecular Structure Prediction Through Global Optimization and Machine Learning Techniques, NIT Durgapur (2024)
Workshop on AI for Science and Technology, IIT Kharagpur (2026)
Participated in multiple online workshops, seminars, and seasonal schools on ML for chemistry, materials informatics, and scientific computing, complemented by hands-on GitHub notebook implementations.

INTERESTS

Research interests include computational chemistry, machine learning, and materials science
Chemical Space lovers.
Passionate about open-source software development and scientific communication
Avid reader of personal experiences from computational chemists and other inspiring figures
Nature lover and travel enthusiast
myNoise white music fan for focus and relaxation