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
Abstract: 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.
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Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra
Abstract: The performance of a Machine Learning (ML) algorithm for chemistry is highly contingent upon the architect’s choice of input representation.
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