1 code implementation • 4 Jan 2018 • Florian Häse, Loïc M. Roch, Christoph Kreisbeck, Alán Aspuru-Guzik
In this work we introduce PHOENICS, a probabilistic global optimization algorithm combining ideas from Bayesian optimization with concepts from Bayesian kernel density estimation.
1 code implementation • 22 Nov 2017 • Teresa Tamayo-Mendoza, Christoph Kreisbeck, Roland Lindh, Alán Aspuru-Guzik
Automatic Differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions.
no code implementations • 20 Jul 2017 • Florian Häse, Christoph Kreisbeck, Alán Aspuru-Guzik
Understanding the relationship between the structure of light-harvesting systems and their excitation energy transfer properties is of fundamental importance in many applications including the development of next generation photovoltaics.