{"repo":"licheng-xu-echo/AHO","free":true,"listed":false,"github":"https://github.com/licheng-xu-echo/AHO","clone":"git clone https://github.com/licheng-xu-echo/AHO.git","description":"This is a repository for paper \"Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning\".","language":"Python","stars":16,"topics":["hierarchical-learning","data-driven","database"],"license":"MIT","category":"databases-storage","readme_excerpt":"AHO This is a repository for paper \"Towards Data-driven Design of A symmetric H ydrogenation of O lefins: Database and Hierarchical Learning\" . Here, you can find scripts used in this study. 👉️ The full AHO dataset is available at AHO-Dataset.zip. 👈️ The online database server can be accessed at http://asymcatml.net/ Introduction Asymmetric hydrogenation of olefins is one of the most powerful asymmetric transformations in molecular synthesis. Although several privileged catalyst scaffolds are available, the catalyst development for asymmetric hydrogenation is still a time- and resource-consuming process due to the lack of predictive catalyst design strategy. Targeting the data-driven design of asymmetric catalysis, we herein report the development of a standardized database that contains the detailed information of over 12000 literature asymmetric hydrogenations of olefins. This database provides a valuable platform for the machine learning applications in asymmetric catalysis. Based on this database, we developed a hierarchical learning approach to achieve predictive machine leaning model using only dozens of enantioselectivity data with the target olefin, which offers a useful solution for the few-shot learning problem in the early stage of catalysis screening. Dependence In order to run Jupyter Notebook for machine learning application demonstration, several third-party python packages are required. We suggest using Anaconda to install the python 3.8.5 or higher version,","default_branch":null,"files":null,"tree":[],"storefront":"/r/licheng-xu-echo","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/licheng-xu-echo/AHO/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}