Learning with Graph Kernels in the Chemical Universe
Presentations slides of Yu-Hang Tang during the 2019 DSI Data Science Workshop on application of active machine learning and graph kernels. The talk also features the release of the GraphDot library.
Tang, Y. H., & de Jong, W. A. (2019). Prediction of atomization energy using graph kernel and active learning. The Journal of chemical physics, 150(4), 044107. https://doi.org/10.1063/1.5078640