AnoopLab is a computational chemistry research group led by Prof. Anoop Ayyappan. The group is currently based at Digital University Kerala, continuing a computational chemistry research programme developed across Digital University Kerala and IIT Kharagpur.
We develop and apply computational methods to explore chemical space, molecular structure, reactivity, and materials. Machine learning is used judiciously alongside quantum chemistry, with emphasis on chemical interpretation, validation, and reproducible workflows.
- Scientific software and reproducible computational discovery — reusable tools and workflows for chemical structure, reaction, and property exploration.
- Explainable AI and machine learning for molecular science — interpretable structure–property relationships and ML-assisted quantum chemistry.
- Automated exploration of chemical space, reactions, and structures — systematic generation and exploration of molecules, reaction networks, aggregates, and nanoclusters.
- Computational molecular and materials discovery — quantum-chemical and data-driven approaches to molecules, nanoclusters, and materials.
- PyAR — software for automated exploration of aggregates, reaction pathways, solvation structures, and atomic clusters.
- HydroMol — a searchable dataset and chemical-space explorer for hydrocarbons.
- SSA — an implementation of Gillespie's stochastic simulation algorithm.
PyAR is the group's principal software-development programme and a continuing focus for methodological research.
- S. Giri, M. Banerjee, A. Subhash, S. Rajesh, S. E. Padinjarethil, and A. Anoop, “Chemical Space Exploration and Molecular Design of Organic Donor–Acceptor TADF Emitters,” Journal of Materials Chemistry C (2026). DOI: 10.1039/D6TC00707D
- S. Giri, S. Ghosal, and A. Anoop, “Data-Driven Exploration of Synthesizable Strained Hydrocarbons as High-Energy-Density Candidates for Sustainable Aviation Fuels,” Sustainable Energy & Fuels 10 (2026), 3240–3251. DOI: 10.1039/D6SE00364H
Prof. Anoop Ayyappan
School of Digital Sciences, Digital University Kerala
anoop.a@duk.ac.in