Publication
stk-search employs multiple search algorithms, including Bayesian optimization, to systematically navigate the chemical space of molecules constructed from modular building blocks.
Alwani Imanah Rafieh, Jaekeun Lim, Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Zhaofu Fei, Hiroyuki Kanda, Yong Ding, Jianxing Xia, Hobeom Kim
Mohammad Khaja Nazeeruddin, François Maréchal, Naveen Bhati