Learning with Graph Kernels in the Chemical Universe
Presentations slides of Yu-Hang Tang 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