6 citations · 15 across the 15 of their papers we have counts for
3 papers · 1 filter
Augmenting optimization-based molecular design with graph neural networks
Shiqiang Zhang, Juan S. Campos, Christian Feldmann +3
Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of ma…
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…