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stat.ML2022★ 4 cited
A Principled Method for the Creation of Synthetic Multi-fidelity Data Sets
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 intelligen…
stat.ML2016★ 5 cited
Space-Filling Curves as a Novel Crystal Structure Representation for Machine Learning Models
Dipti Jasrasaria, Edward O. Pyzer-Knapp, Dmitrij Rappoport +1
A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure re…