Establishing Machine Learning Protocols for Directed Synthesis and Reaction Optimisation
Project Overview
This project involved creating various melting-point prediction models using the Machine Learning tool ROBERT. The melting points of the resulting products from the modification of various alcohols and thiols with perhalogenated pyridines could be predicted with adequate accuracy. These models would direct and aid in determining which modifications to synthesise, as products with a high melting point were desirable, as they can be used for crystallography (the gold standard for structure validation in various industries).
What were the key results of your research project?
- The creation of various melting point prediction models that were ideal for different functional groups
- Testing the open-source software, ROBERT, that performs automated ML workflows for chemistry. This was 'marketed' as a beginner-friendly tool for chemists with little computational chemistry backgrounds, so being able to test how easy it was, was key.
- Creation of a step-by-step guide, outlining how to use these ML tools, and computation chemistry programs that would be beginner-friendly for my synthetic organic chemistry with no computational experience, so that these tools can be used in future research, not just this internship.
- The accidental discovery of a potential amide, alcohol smiles rearrangement, and a very unique rotomeric species.
A presentation of this research will be shared here and on our YouTube site when available.
How do you feel you have benefitted from completing this internship and has it made you consider future career paths?
I feel like I've benefited greatly, as this internship gave me the opportunity to develop computational research skills I never had the chance to develop during my master's project. It's given me a new outlook on how I could automate future research tasks to save time and build models to help guide my future syntheses. And it's really expanded my research technique 'toolkit', setting me up well for my upcoming PhD in Durham.
Download presentation slides
Internships 2026 - Eyad AAA Mohamed