no code implementations • 11 Aug 2022 • Clyde Fare, Peter Fenner, Edward O. Pyzer-Knapp
Multifidelity and multioutput optimisation algorithms are of active interest in many areas of computational design as they allow cheaper computational proxies to be used intelligently to aid experimental searches for high-performing species.
no code implementations • 17 Sep 2018 • Clyde Fare, Lukas Turcani, Edward O. Pyzer-Knapp
Chemical representations derived from deep learning are emerging as a powerful tool in areas such as drug discovery and materials innovation.