3 papers
cs.LG2025
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…
cs.LG2025
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…
cs.LG2024
BoFire: Bayesian Optimization Framework Intended for Real Experiments
Johannes P. Dürholt, Thomas S. Asche, Johanna Kleinekorte +15
Our open-source Python package BoFire combines Bayesian Optimization (BO) with other design of experiments (DoE) strategies focusing on developing and optimizing new chemistry. Pre…