Research Fellow · Institute for Functional Intelligent Materials (I-FIM) · National University of Singapore
Updated September 2026. The web profile and downloadable CV use the same research and experience records.
Experience
2026-08 — Present
Research Fellow
National University of Singapore, Institute for Functional Intelligent Materials (I-FIM), Singapore
Working on delta machine learning within the NRF Materials Data Foundry project at NUS I-FIM.
2026-01 — 2026-08
Research Fellow
Nanyang Technological University (NTU), School of Chemistry, Chemical Engineering and Biotechnology, Singapore
Investigated excited-state pathways and molecular structure–property relationships, combining quantum chemical calculations with computational workflows and collaboration with experimental teams.
2024-09 — 2026-01
Research Fellow (Postdoctoral)
Singapore University of Technology and Design (SUTD), Singapore
Conducted computational research on organic fluorophores, photostability, and photoinduced processes. Developed workflows for quantum chemical calculations and analysis.
2023-04 — 2023-07
Visiting Researcher
University College London (UCL) & Queen Mary University of London, UK
Worked on excited-state decay pathways and photochemical simulations, including multireference electronic-structure methods and nonadiabatic dynamics.
2020-08 — 2024-06
Graduate Research Assistant
Singapore University of Technology and Design (SUTD), Singapore
Investigated the computational design and photophysical mechanisms of fluorophores, focusing on excited-state conformational dynamics under the supervision of Prof. Xiaogang Liu.
Education
2020 — 2024
PhD in Science, Mathematics & Technology
Singapore University of Technology and Design, Singapore
Defence (“viva”): 04/06/2024 – Awarded: 30/06/2024. Thesis: “Computational Design and Mechanistic Investigation of Fluorophores Based on Excited-State Conformational Dynamics”
2017 — 2019
MS in Mathematics
Lahore University of Management Sciences, Pakistan
Awarded: 30/06/2019. Thesis: “Predator-Prey Model with Age Structures”
2011 — 2016
BSc in Chemical Engineering and Technology
University of Engineering & Technology, Lahore, Pakistan
Awarded: 31/01/2016
Methods & skills
Computational Chemistry & Photophysics
- Quantum Chemistry
- DFT, TD-DFT
- CASSCF/CASPT2
- Non-Adiabatic Dynamics
- MD Simulations
- Gaussian, ORCA, OpenMolcas, Avogadro, GAMESS
Data Science & Machine Learning (AI-for-X)
- Python (Pandas, NumPy, Matplotlib)
- Scikit-learn
- PyTorch
- Data Curation
- Feature Engineering
- Regression
Programming & Data Processing
- Python, Bash Scripting
- High-Performance Computing (HPC)
- PBS Workload Managers
- Git/GitHub
Molecular Design & Modeling
- Fluorophore Design
- Excited-State Dynamics
- Structure-Property Relationship Mapping
- TICT/PET/ESIPT Mechanism Elucidation
Awards & support
2024
Awarded a £800 bursary
EPSRC Catalysis Hub and the RSC Summer School in Catalysis
2023
$250 APC Exhibitor Prize
12th Asian Photochemistry Conference
2023
Emerging Area in Photochemistry research grant
12th Asian Photochemistry Conference ($1,000 for innovative research)
2022
£500 RSC Travel Grant for Researchers
Royal Society of Chemistry
2022
Granted $900 funding
American Institute of Chemical Engineers (AIChE) for attending the Quantum Computing Workshop at Denmark Technical Institute (DTU)
2020-2024
PhD SUTD Fellowship
Scholarship covering doctoral studies
Presentations
- Participated @ Global Young Scientists Summit in Singapore (2025).
- Invited speaker @ Interdisciplinary Medicine Young Scholars Forum on Biomedical Applications of Molecular Probes, Singapore (2024).
- Participated @ 12th Singapore International Chemistry Conference (2024).
- Poster @ Catalysis Fundamentals and Practice Summer School, Liverpool, UK (2024).
- Oral speaker @ The 5th International Conference on Fluorescent Biomolecules, Hong Kong (2024).
- Poster @ The 12th Asian Photochemistry Conference, Melbourne, Australia (2023).
- Poster @ 7th Green and Sustainable Chemistry Conference, Dresden, Germany (2023).
- Participated @ Global Young Scientists Summit in Singapore (2023).
- Poster @ 3rd Commonwealth Chemistry Posters Event, Online (2022).
- Oral speaker @ 7th International Symposium of Quantum Beam Science at Ibaraki University, Japan (2022).
- Oral speaker @ Quantum Computing Applications in Chemical and Biochemical Engineering Workshop, Copenhagen, Denmark (2022).