论文标题
材料科学中机器学习的机会和挑战
Opportunities and Challenges for Machine Learning in Materials Science
论文作者
论文摘要
机器学习的进步影响了众多材料科学领域，从发现新材料到改善分子模拟，可能会有许多更重要的发展。鉴于该领域的快速变化，要了解机会的广度以及使用它们的最佳实践是一项挑战。在这篇综述中，我们通过概述机器学习最近对材料科学产生重大影响的领域来解决这两个问题的各个方面，然后就确定某些常见类型的机器学习模型的适用性的准确性和适用性提供了更详细的讨论。最后，我们讨论了材料社区充分利用机器学习能力的一些机会和挑战。
Advances in machine learning have impacted myriad areas of materials science, ranging from the discovery of novel materials to the improvement of molecular simulations, with likely many more important developments to come. Given the rapid changes in this field, it is challenging to understand both the breadth of opportunities as well as best practices for their use. In this review, we address aspects of both problems by providing an overview of the areas where machine learning has recently had significant impact in materials science, and then provide a more detailed discussion on determining the accuracy and domain of applicability of some common types of machine learning models. Finally, we discuss some opportunities and challenges for the materials community to fully utilize the capabilities of machine learning.
