UNIVERSITY OF HERTFORDSHIRE
             COMPUTER SCIENCE RESEARCH COLLOQUIUM

                            presents

     
	       "DENSE SENSE : A novel approach utilizing an electron density
     augmented machine learning paradigm to understand a complex odour landscape"
	

                       Dr. Pinaki Saha
                   (University of Hertfordshire)

                       29 October 2025 
                        13:00 -14:00 
                     Online over Teams

                  Everyone is Welcome to Attend
                 
				  
				                               

Abstract:

 Olfaction is a complex process where multiple nasal receptors interact to detect specific odorant molecules. Elucidating structure-activity-relationships for odorants and their receptors remains difficult since crystallization of the odor receptors is an extremely difficult process. Therefore, ligand-based approaches that leverage machine learning remain the state of the art for predicting odorant properties for molecules, such as the graph neural network approach used by Lee. Herein, we explore how information from Quantum Mechanics (QM) could synergistically improve the results obtained with the graph neural network. Our findings underscore the possibility of this methodology in predicting odor perception directly from QM data, offering a novel approach in the machine learning space to understand olfaction.


---------------------------------------------------
Hertfordshire Computer Science Research Colloquium
http://cs-colloq.cs.herts.ac.uk