8 citations · 14 across the 7 of their papers we have counts for
8 papers · 1 filter
SoDaDE: Solvent Data-Driven Embeddings with Small Transformer Models
Gabriel Kitso Gibberd, Jose Pablo Folch, Antonio Del Rio Chanona
Computational representations have become crucial in unlocking the recent growth of machine learning algorithms for chemistry. Initially hand-designed, machine learning has shown t…
The Catechol Benchmark: Time-series Solvent Selection Data for Few-shot Machine Learning
Toby Boyne, Juan S. Campos, Becky D. Langdon +11
Machine learning has promised to change the landscape of laboratory chemistry, with impressive results in molecular property prediction and reaction retro-synthesis. However, chemi…
BARK: A Fully Bayesian Tree Kernel for Black-box Optimization
Toby Boyne, Jose Pablo Folch, Robert M Lee +2
We perform Bayesian optimization using a Gaussian process perspective on Bayesian Additive Regression Trees (BART). Our BART Kernel (BARK) uses tree agreement to define a posterior…
Transition Constrained Bayesian Optimization via Markov Decision Processes
Jose Pablo Folch, Calvin Tsay, Robert M Lee +6
Bayesian optimization is a methodology to optimize black-box functions. Traditionally, it focuses on the setting where you can arbitrarily query the search space. However, many rea…
Practical Path-based Bayesian Optimization
Jose Pablo Folch, James Odgers, Shiqiang Zhang +6
There has been a surge in interest in data-driven experimental design with applications to chemical engineering and drug manufacturing. Bayesian optimization (BO) has proven to be…
Gaussian Processes for Monitoring Air-Quality in Kampala
Clara Stoddart, Lauren Shrack, Richard Sserunjogi +6
Monitoring air pollution is of vital importance to the overall health of the population. Unfortunately, devices that can measure air quality can be expensive, and many cities in lo…
Combining Multi-Fidelity Modelling and Asynchronous Batch Bayesian Optimization
Jose Pablo Folch, Robert M Lee, Behrang Shafei +4
Bayesian Optimization is a useful tool for experiment design. Unfortunately, the classical, sequential setting of Bayesian Optimization does not translate well into laboratory expe…
SnAKe: Bayesian Optimization with Pathwise Exploration
Jose Pablo Folch, Shiqiang Zhang, Robert M Lee +5
Bayesian Optimization is a very effective tool for optimizing expensive black-box functions. Inspired by applications developing and characterizing reaction chemistry using droplet…