Integrated computational and experimental design of fluorescent heteroatom-functionalised maleimide derivatives
- Jake E. Barker, Gareth W. Richings, Yujie Xie, Julia Y. Rho, Calum T. J. Ferguson, Rachel K. O'Reilly and Scott Habershon
- Publication
The bottom-up design and synthesis of organic molecular species with tailored photophysical properties stands as an important challenge to both computational and experimental chemical science. Overcoming this challenge presents the potential to usher in new tools and approaches to improve our ability to develop new technologies, such as molecular sensors and attuned molecular switches…
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Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra
The performance of a Machine Learning (ML) algorithm for chemistry is highly contingent upon the architect’s choice of input representation. This work introduces the partial density of states (p-DOS) descriptor: a novel, quantuminspired structural representation which encodes relevant electronic information for machine learning models seeking to simulate X-ray spectroscopy…
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