Chemical Theory and Modelling Group
ChimieParisTech - PSL University

Priyanka is currently pursuing her M2 in Chemistry at PSL University. Her research focuses on applying transfer learning to Bayesian Optimization for chemical reaction optimization. She investigates whether knowledge from previous optimization campaigns can accelerate the identification of optimal reaction conditions using both high-throughput experimentation (HTE) benchmark datasets and real laboratory data. Her work also explores strategies to identify challenging transfer learning scenarios and evaluates molecular representations, including ChemBERTa, CheMeleon, and T5-base-chem, to improve transfer learning performance.

Abir KEBABSA has joined the CTM group as a postdoctoral researcher under the supervision of Ilaria Ciofini. Her research focuses on the modelling of Hexafluoroisopropanol (HFIP) and its effects on molecular properties and reactivity, using a combined Molecular Dynamics/DFT approach.

Jeremiah is a PhD student at Chimie ParisTech in co-tutele with the University of Nairobi, working on the computational and spectroscopic analysis of pesticide molecules. His research focuses on the integration of Raman and near-infrared spectroscopy with quantum chemical calculations to study molecular vibrational properties. The project involves DFT simulations of vibrational spectra, modelling of degradation pathways, and the application of machine learning methods for spectral analysis and classification.