85 citations · 89 across the 4 of their papers we have counts for
4 papers
An adaptive approach to Bayesian Optimization with switching costs
Stefan Pricopie, Richard Allmendinger, Manuel Lopez-Ibanez +3
We investigate modifications to Bayesian Optimization for a resource-constrained setting of sequential experimental design where changes to certain design variables of the search s…
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Yuri Alexeev, Maximilian Amsler, Paul Baity +124
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of e…
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…
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks
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. Currently, this methodology has three…