HOBIT is a Python library that combines the power of Hyperopt (https://github.com/hyperopt/hyperopt) with the flexibility of Sklearn oriented to the teaching of ...

The mle-hyperopt package provides a simple and intuitive API for hyperparameter optimization of your Machine Learning Experiment (MLE) pipeline. It supports real, integer & categorical search ...

本文综述了开源软件包PES-Learn 1.0的核心进展，重点介绍了其通过新型Python API与QCSchema标准提升的互操作性，以及新增的核岭回归（KRR）机器学习方法。文章通过苯和乙醇分子数据集系统评估了高斯过程回归、神经网络与KRR在构建半全局势能面（PES）中的拟合精度 ...