6 citations · 15 across the 15 of their papers we have counts for
5 papers · 1 filter
Beyond adjacency: Graph encoding with reachability and shortest paths
Shiqiang Zhang, Ruth Misener
Graph-structured data is central to many scientific and industrial domains, where the goal is often to optimize objectives defined over graph structures. Given the combinatorial co…
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…
BoGrape: Bayesian optimization over graphs with shortest-path encoded
Yilin Xie, Shiqiang Zhang, Jixiang Qing +2
Graph-structured data are central to many scientific and industrial applications where the goal is to optimize expensive black-box objectives defined over graph structures or node…
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…