Interactive ensemble analysis and visualization for accelerated design and discovery of novel materials

Research question

Quantum mechanical (QM) simulations play an indispensable role in modern material design workflows and hold the key to discovery of sustainable materials that will shape our future. However, extracting meaningful insights from the vast volumes of data generated from such workflows is a formidable challenge. The primary objective of this project is to introduce interactive visualization tools with the aim to redefine the state-of-the art in in silico simulation workflows, thereby addressing this challenge.

This project focuses primarily on the design of photoactive materials, where QM simulations of light-matter interactions assume a central role. Typical design process of such materials involves navigation of vast design space by systematically tuning the chemical structure through substitution and functionalization. This process yields ensemble data—comprising data instances derived from multiple simulation runs with varying input parameters. One of the key questions is how the material properties of interest correlate with the input parameter space. This requires efficient data analysis techniques supporting level-of-detail inspection through multi-scale clustering, automated identification of outliers and the prediction and classification of physical properties—a goal that this project endeavors to achieve through novel ensemble visual analytics methods. We plan to integrate these methods with the state-of-the-art QM simulation software VeloxChem.

As an application of the developed methods, in silico generation and scanning of large data sets of molecular properties will be used for two distinct applications: (i) the design of luminescent metal complexes used in light-emitting electrochemical cells as well as (ii) the design of fluorescent ligands for detection of amyloid protein fibrils.

Sustainability aspects

We aim to provide novel visual analysis tools that will aid in discovery of new sustainable materials. One of the target applications deals with energy efficient light-emitting electrochemical cells, and therefore will have direct consequences for sustainable energy and environment.