Sk Mujaffar Hossain received his Ph.D. in Computational Materials Science from IISER Pune, India. He is currently working at IKST as an R&D Postdoctoral Fellow. His research works at the boundary where classical simulation stops being enough, bridging first-principles simulation (DFT, AIMD), materials-focused machine learning, and near-term quantum algorithms, applied to real, chemically relevant problems such as battery and functional materials. On the quantum side, he develops QFeyn Lab, a molecular quantum computing platform, and benchmarks VQE, qEOM, SQD, quantum PCA, and spectral filtering methods for molecular and materials simulation; he also leads the quantum photonic QNN research effort. On the materials side, he builds AI/ML pipelines that predict electrochemical properties with both accuracy and interpretability. His work is unified by a commitment to reproducibility, publishing every method together with an honest account of where it breaks down. Prior to IKST, he worked as a Research Associate at RISE, TCG CREST, Kolkata, and as a JRF at IIT Bombay.