no code implementations • 22 Feb 2023 • Adam X. Yang, Laurence Aitchison, Henry B. Moss
In Bayesian optimisation, we often seek to minimise the black-box objective functions that arise in real-world physical systems.
2 code implementations • 16 Feb 2023 • Victor Picheny, Joel Berkeley, Henry B. Moss, Hrvoje Stojic, Uri Granta, Sebastian W. Ober, Artem Artemev, Khurram Ghani, Alexander Goodall, Andrei Paleyes, Sattar Vakili, Sergio Pascual-Diaz, Stratis Markou, Jixiang Qing, Nasrulloh R. B. S Loka, Ivo Couckuyt
We present Trieste, an open-source Python package for Bayesian optimization and active learning benefiting from the scalability and efficiency of TensorFlow.
no code implementations • 24 Jan 2023 • Henry B. Moss, Sebastian W. Ober, Victor Picheny
Sparse Gaussian Processes are a key component of high-throughput Bayesian Optimisation (BO) loops; however, we show that existing methods for allocating their inducing points severely hamper optimisation performance.
1 code implementation • NeurIPS 2023 • Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss, Aditya Ravuri, Sang Truong, Samuel Stanton, Gary Tom, Bojana Rankovic, Yuanqi Du, Arian Jamasb, Aryan Deshwal, Julius Schwartz, Austin Tripp, Gregory Kell, Simon Frieder, Anthony Bourached, Alex Chan, Jacob Moss, Chengzhi Guo, Johannes Durholt, Saudamini Chaurasia, Felix Strieth-Kalthoff, Alpha A. Lee, Bingqing Cheng, Alán Aspuru-Guzik, Philippe Schwaller, Jian Tang
By defining such kernels in GAUCHE, we seek to open the door to powerful tools for uncertainty quantification and Bayesian optimisation in chemistry.
1 code implementation • 27 Jun 2022 • Andrei Paleyes, Henry B. Moss, Victor Picheny, Piotr Zulawski, Felix Newman
We present HIghly Parallelisable Pareto Optimisation (HIPPO) -- a batch acquisition function that enables multi-objective Bayesian optimisation methods to efficiently exploit parallel processing resources.
no code implementations • 6 Jun 2022 • Henry B. Moss, Sebastian W. Ober, Victor Picheny
By choosing inducing points to maximally reduce both global uncertainty and uncertainty in the maximum value of the objective function, we build surrogate models able to support high-precision high-throughput BO.
1 code implementation • 11 Apr 2022 • Jixiang Qing, Henry B. Moss, Tom Dhaene, Ivo Couckuyt
We present Parallel Feasible Pareto Frontier Entropy Search ($\{\text{PF}\}^2$ES) -- a novel information-theoretic acquisition function for multi-objective Bayesian optimization supporting unknown constraints and batch query.
no code implementations • 5 Feb 2021 • Henry B. Moss, David S. Leslie, Javier Gonzalez, Paul Rayson
This paper describes a general-purpose extension of max-value entropy search, a popular approach for Bayesian Optimisation (BO).
1 code implementation • NeurIPS 2020 • Henry B. Moss, Daniel Beck, Javier Gonzalez, David S. Leslie, Paul Rayson
This article develops a Bayesian optimization (BO) method which acts directly over raw strings, proposing the first uses of string kernels and genetic algorithms within BO loops.
no code implementations • 2 Oct 2020 • Henry B. Moss, Ryan-Rhys Griffiths
We present FlowMO: an open-source Python library for molecular property prediction with Gaussian Processes.
no code implementations • 2 Jul 2020 • Henry B. Moss, David S. Leslie, Paul Rayson
Deployments of Bayesian Optimization (BO) for functions with stochastic evaluations, such as parameter tuning via cross validation and simulation optimization, typically optimize an average of a fixed set of noisy realizations of the objective function.
1 code implementation • 28 Jun 2020 • Ryan-Rhys Griffiths, Jake L. Greenfield, Aditya R. Thawani, Arian R. Jamasb, Henry B. Moss, Anthony Bourached, Penelope Jones, William McCorkindale, Alexander A. Aldrick, Matthew J. Fuchter Alpha A. Lee
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.
no code implementations • 22 Jun 2020 • Henry B. Moss, David S. Leslie, Paul Rayson
MUMBO is scalable and efficient, allowing multi-task Bayesian optimization to be deployed in problems with rich parameter and fidelity spaces.
no code implementations • 4 Feb 2020 • Henry B. Moss, Vatsal Aggarwal, Nishant Prateek, Javier González, Roberto Barra-Chicote
We present BOFFIN TTS (Bayesian Optimization For FIne-tuning Neural Text To Speech), a novel approach for few-shot speaker adaptation.
1 code implementation • ACL 2019 • Henry B. Moss, Andrew Moore, David S. Leslie, Paul Rayson
We present FIESTA, a model selection approach that significantly reduces the computational resources required to reliably identify state-of-the-art performance from large collections of candidate models.
1 code implementation • 19 Jun 2018 • Henry B. Moss, David S. Leslie, Paul Rayson
K-fold cross validation (CV) is a popular method for estimating the true performance of machine learning models, allowing model selection and parameter tuning.