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Found 3 papers, 2 papers with code
Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes
Separating the electronic absorption bands of these isomers is key to selectively addressing a specific isomer and achieving high photostationary states whilst overall red-shifting the absorption bands serves to limit material damage due to UV-exposure and increases penetration depth in photopharmacological applications.
Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation
Bayesian optimisation is a sample-efficient search methodology that holds great promise for accelerating drug and materials discovery programs.
Antifragile and Robust Heteroscedastic Bayesian Optimisation
Bayesian Optimisation is an important decision-making tool for high-stakes applications in drug discovery and materials design.
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