48 citations
2 papers
cs.LG2022★ 26 cited
Random projections and Kernelised Leave One Cluster Out Cross-Validation: Universal baselines and evaluation tools for supervised machine learning for materials properties
Samantha Durdy, Michael Gaultois, Vladimir Gusev +2
With machine learning being a popular topic in current computational materials science literature, creating representations for compounds has become common place. These representat…
cs.RO2022★ 48 cited
ARChemist: Autonomous Robotic Chemistry System Architecture
Hatem Fakhruldeen, Gabriella Pizzuto, Jakub Glowacki +1
Automated laboratory experiments have the potential to propel new discoveries, while increasing reproducibility and improving scientists' safety when handling dangerous materials.…