材料的基因是什么-PDF?

casjxm

在生物学上，基因是DNA分子上携带遗传信息的基本单位，决定生物体的性状和功能。
简言之，基因是对3D蛋白结构进行编码的1D符号序列；
材料是3D的，那1D编码是什么呢？原作者认为，是PDF （atomic pair distribution function）

相关工具：
Graph Convolutional Variational Autoencoder （CVAE）
Recent Advances and Applications of Deep Learning Methods in Materials Science
Kamal Choudhary, Brian DeCost, Chi Chen, Anubhav Jain, Francesca Tavazza, Ryan Cohn, Cheol WooPark, Alok Choudhary, Ankit Agrawal, Simon J. L. Billinge, Elizabeth Holm, Shyue Ping Ong, Chris Wolverton
https://arxiv.org/abs/2110.14820
Deep learning (DL) is one of the fastest growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows **ysis of unstructured data and automated identification of features. Recent development of large materials databases has fueled the application of DL methods in atomistic prediction in particular. In contrast, advances in image and spectral data have largely leveraged synthetic data enabled by high quality forward models as well as by generative unsupervised DL methods. In this article, we present a high-level overview of deep-learning methods followed by a detailed discussion of recent developments of deep learning in atomistic simulation, materials imaging, spectral **ysis, and natural language processing. For each modality we discuss applications involving both theoretical and experimental data, typical modeling approaches with their strengths and limitations, and relevant publicly available software and datasets. We conclude the review with a discussion of recent cross-cutting work related to uncertainty quantification in this field and a brief perspective on limitations, challenges, and potential growth areas for DL methods in materials science. The application of DL methods in materials science presents an exciting avenue for future materials discovery and design.
引用：
Lecture 13: Simon Billinge: "Do materials have a genome, and if they do, what can we do with it?"
https://www.matstr.com/forum.php ... ;tid=168&extra=