activity
20182026
most citedGAUCHE: A Library for Gaussian Processes in Chemistry

34 citations · 146 across the 19 of their papers we have counts for

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Showing cs.LGShow all

12 papers · 1 filter

cs.LG2023★ 4 cited

Inducing Point Allocation for Sparse Gaussian Processes in High-Throughput Bayesian Optimisation

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 sever…

cs.LG2023★ 3 cited

MONGOOSE: Path-wise Smooth Bayesian Optimisation via Meta-learning

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. A primary contributor to the cost of evaluating suc…

cs.LG2022

Fantasizing with Dual GPs in Bayesian Optimization and Active Learning

Paul E. Chang, Prakhar Verma, ST John +3

Gaussian processes (GPs) are the main surrogate functions used for sequential modelling such as Bayesian Optimization and Active Learning. Their drawbacks are poor scaling with dat…

cs.LG2022

Information-theoretic Inducing Point Placement for High-throughput Bayesian Optimisation

Henry B. Moss, Sebastian W. Ober, Victor Picheny

Sparse Gaussian Processes are a key component of high-throughput Bayesian optimisation (BO) loops -- an increasingly common setting where evaluation budgets are large and highly pa…

cs.LG2022★ 1 cited

A penalisation method for batch multi-objective Bayesian optimisation with application in heat exchanger design

Andrei Paleyes, Henry B. Moss, Victor Picheny +2

We present HIghly Parallelisable Pareto Optimisation (HIPPO) -- a batch acquisition function that enables multi-objective Bayesian optimisation methods to efficiently exploit paral…

cs.LG2022

ES: Parallel Feasible Pareto Frontier Entropy Search for Multi-Objective Bayesian Optimization

Jixiang Qing, Henry B. Moss, Tom Dhaene +1

We present Parallel Feasible Pareto Frontier Entropy Search (ES) -- a novel information-theoretic acquisition function for multi-objective Bayesian optimization su…

cs.LG2021★ 8 cited

GIBBON: General-purpose Information-Based Bayesian OptimisatioN

Henry B. Moss, David S. Leslie, Javier Gonzalez +1

This paper describes a general-purpose extension of max-value entropy search, a popular approach for Bayesian Optimisation (BO). A novel approximation is proposed for the informati…

cs.LG2020★ 25 cited

Gaussian Process Molecule Property Prediction with FlowMO

Henry B. Moss, Ryan-Rhys Griffiths

We present FlowMO: an open-source Python library for molecular property prediction with Gaussian Processes. Built upon GPflow and RDKit, FlowMO enables the user to make predictions…

cs.LG2020★ 20 cited

BOSS: Bayesian Optimization over String Spaces

Henry B. Moss, Daniel Beck, Javier Gonzalez +2

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. R…

cs.LG2020★ 4 cited

BOSH: Bayesian Optimization by Sampling Hierarchically

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 a…

cs.LG2020

MUMBO: MUlti-task Max-value Bayesian Optimization

Henry B. Moss, David S. Leslie, Paul Rayson

We propose MUMBO, the first high-performing yet computationally efficient acquisition function for multi-task Bayesian optimization. Here, the challenge is to perform efficient opt…

cs.LG2019

FIESTA: Fast IdEntification of State-of-The-Art models using adaptive bandit algorithms

Henry B. Moss, Andrew Moore, David S. Leslie +1

We present FIESTA, a model selection approach that significantly reduces the computational resources required to reliably identify state-of-the-art performance from large collectio…