论文标题
ML4CHEM：化学和材料科学的机器学习包
ML4Chem: A Machine Learning Package for Chemistry and Materials Science
论文作者
论文摘要
ML4Chem是一个用于化学和材料科学的开源机器学习库。它提供了一个可扩展的平台来开发和部署机器学习模型和管道，并针对非专家和专家用户。 ML4Chem遵循用户体验设计，并提供从数据准备到推理的所需工具。在这里，我们介绍了其用于以原子为中心模型的实现，部署和可重复性的原子模块。该模块由六个核心构件组成：数据，特征，模型，模型优化，推理和可视化。我们介绍了使用神经网络和内核脊回归算法的演示功能和使用的功能和易用性。
ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users. ML4Chem follows user-experience design and offers the needed tools to go from data preparation to inference. Here we introduce its atomistic module for the implementation, deployment, and reproducibility of atom-centered models. This module is composed of six core building blocks: data, featurization, models, model optimization, inference, and visualization. We present their functionality and easiness of use with demonstrations utilizing neural networks and kernel ridge regression algorithms.
