Dr. Ransell D’Souza is a computational materials scientist working at the intersection of quantum-mechanical simulations and artificial intelligence for sustainable energy technologies. His research combines first-principles simulations, geometric deep learning, and Bayesian optimisation to predict electronic and vibrational properties with high accuracy and reduced computational cost. He completed his Ph.D. at the S.N. Bose National Centre for Basic Sciences, Kolkata, in 2019, before taking up an EDGE Marie Skłodowska-Curie Fellowship at Tyndall National Institute, Ireland, where he worked on the computational design of thermoelectric materials for Internet of Things applications. He then joined the BOSS code development team at the University of Turku, contributing to the development of AI-driven materials optimisation methods. Since 2024, he has been a Postdoctoral Researcher at SISSA, Italy, developing equivariant graph neural networks and diffusion models for quantum-mechanical materials modelling. Most recently, in 2026, he was awarded a Research Council of Finland Fellowship to establish a research programme on symmetry-preserving AI models for electron–phonon interactions and Wannier-based Hamiltonians, with applications spanning thermoelectrics, sensing technologies, and accelerated materials discovery.