2 citations · 6 across the 8 of their papers we have counts for
3 papers · 1 filter
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…
Global optimization of graph acquisition functions for neural architecture search
Yilin Xie, Shiqiang Zhang, Jixiang Qing +2
Graph Bayesian optimization (BO) has shown potential as a powerful and data-efficient tool for neural architecture search (NAS). Most existing graph BO works focus on developing gr…
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…