1 code implementation • 15 Mar 2019 • Kirthevasan Kandasamy, Karun Raju Vysyaraju, Willie Neiswanger, Biswajit Paria, Christopher R. Collins, Jeff Schneider, Barnabas Poczos, Eric P. Xing
We compare Dragonfly to a suite of other packages and algorithms for global optimisation and demonstrate that when the above methods are integrated, they enable significant improvements in the performance of BO.
1 code implementation • 23 Jan 2017 • Christopher R. Collins, Geoffrey J. Gordon, O. Anatole von Lilienfeld, David J. Yaron
A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules.