Computational materials design aims at designing, simulating and predicting innovative materials. This paper reviews a few open challenges in the domain of computational materials design related to the colour appearance of materials. These relatively recent fields of research necessitate revisiting the fundamentals of colorimetry, such as reflectance models. First, we address the virtual design and the simulation of innovative materials, which requires modelling their appearance and fundamental properties. Then we discuss the latest advancements in the machine‐learning domain that have highly revolutionised computational and data‐minded methodologies, which are used for the design innovation, discovery and optimisation of materials.

中文翻译：

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计算材料设计：比色法的最新进展和开放挑战

计算材料设计旨在设计，模拟和预测创新材料。本文回顾了与材料的颜色外观相关的计算材料设计领域中的一些开放性挑战。这些相对较新的研究领域需要重新研究比色法的基本原理，例如反射率模型。首先，我们解决了虚拟设计和创新材料的仿真问题，这需要对它们的外观和基本特性进行建模。然后，我们讨论了机器学习领域的最新进展，这些进展极大地革新了计算和数据思想方法，这些方法用于设计创新，材料发现和优化。