4 papers
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…
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…
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…