Sandip Giri

PROFILE

Computational chemist with expertise in molecular modeling, cheminformatics, and machine learning-driven property prediction. Research focuses on the exploration of chemical space, specifically 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. Developer of 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.

EDUCATION

Year	Degree	Institute
2026	PhD in Chemistry	IIT Kharagpur
2020	MSc in Chemistry	National Institute of Technology, Durgapur
2018	BSc in Chemistry	Vidyasagar University, West Bengal

SKILLS & EXPERTISE

Core Competencies: Chemical space exploration, molecular design, machine learning-driven property prediction, and multi-scale studies.
Computational Software: Proficient in ORCA, Gaussian, SHARC (surface hopping), xTB, CREST, and Multiwfn. Experienced with ML potentials and frameworks including AIQM2, Chemprop, AIMNet2, D-MPNN, and SVM.
Programming & Automation: Strong foundation in Python, Bash, and SLURM, with 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 for computational workflows.

SELECTED PUBLICATIONS

Computational Exploration of Small Hydrocarbon Networks: A Stochastic Generation and DFT Refinement Framework.
Giri, S., Satpati, S., Roy, Tarun, Ghosal, S., Anoop, A. 2025
Journal of Computational Chemistry (IF=4.8) - 46 (25), e70236.
Exploring the Chemical Space of Non-Covalent Molecular Clusters using Automated Cluster Building Algorithm and Neural Network Potential.
Giri, S., Anoop, A.
Journal of Computational Chemistry (IF=4.8) - 46 (32), e70287.
Hydrogen Bond‐Assisted Excited State Switching and Fluoride Responsive Behavior of Orthogonal Spiroborate Ester Derived from Naturally Occurring α‐Mangostin.
SU Saraswathy, LC Lalithabai, S Giri, S Ayoob, S Haleema, A Anoop, S Sumalekshmy (2025).
European Journal of Organic Chemistry 28 (21), e202401411.
Exploring the Conformational Space of a Sulfonyl-Based Ionic Liquid on Platinum-Based Mono and Bimetallic Surfaces.
Sarkar, A. P., Sahu, R., Giri, S., Anoop, A., & Reddy, S. K. (2025).
Langmuir, 41, 3187-3198 (IF=3.9).
Computational Investigation of Meso-Substituted, Heavy Atom-Free BODIPY Derivatives as Photosensitizers: Insights From TDDFT and Dynamics Studies.
Banerjee, M., Giri, S., & Anoop, A. (2025).
Chemistry - An Asian Journal, 20, e202401325 (IF=3.3).
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.
Debnath, S., Giri, S., & Mani, G. (2024).
Dalton Transactions, 53, 14875-14886 (IF=3.3).

Manuscript under review on data-driven discovery of synthesizable strained hydrocarbons, and chemical space exploration of TADF emitters

CONFERENCES & PRESENTATIONS

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

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).

EXTRA-CURRICULAR ACTIVITIES

Actively engaged in academic communities through participation in hackathons and seminars on computational chemistry and scientific programming.
Contributed to open-source initiatives and developed reusable scripts for research groups.
Organized study circles to promote knowledge exchange in programming, molecular modeling, and HPC.
Involved in scientific outreach and mentoring of junior students.