生成式人工智能解决了逆向材料设计问题吗?

IF 17.3 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Matter Pub Date : 2024-07-03 DOI:10.1016/j.matt.2024.05.017
Hyunsoo Park , Zhenzhu Li , Aron Walsh
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引用次数: 0

摘要

定向设计和发现具有预定特性的化合物是材料研究领域长期面临的挑战。我们利用基于人工智能界一套强大统计技术的化学成分和晶体结构生成模型,透视了在实现这一目标方面取得的进展。我们介绍了晶体材料生成模型的核心概念。从基于生成对抗网络和变异自动编码器的无机晶体的早期实施,到涉及自回归和扩散模型的持续进展,均有涉及。文章讨论了化学表示方法的选择和生成结构的影响,以及量化所生成的假定化合物质量的指标。虽然还需要进一步发展,才能从更丰富的结构和属性数据集中得出真实的预测结果,但事实已经证明,生成式人工智能是传统材料设计策略的补充。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Has generative artificial intelligence solved inverse materials design?

The directed design and discovery of compounds with pre-determined properties is a long-standing challenge in materials research. We provide a perspective on progress toward achieving this goal using generative models for chemical compositions and crystal structures based on a set of powerful statistical techniques drawn from the artificial intelligence community. We introduce the central concepts underpinning generative models of crystalline materials. Coverage is provided of early implementations for inorganic crystals based on generative adversarial networks and variational autoencoders through to ongoing progress involving autoregressive and diffusion models. The influence of the choice of chemical representation and the generative architecture is discussed, along with metrics for quantifying the quality of the hypothetical compounds produced. While further developments are required to enable realistic predictions drawn from richer structure and property datasets, generative artificial intelligence is already proving to be complementary to traditional materials design strategies.

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来源期刊
Matter
Matter MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
26.30
自引率
2.60%
发文量
367
期刊介绍: Matter, a monthly journal affiliated with Cell, spans the broad field of materials science from nano to macro levels,covering fundamentals to applications. Embracing groundbreaking technologies,it includes full-length research articles,reviews, perspectives,previews, opinions, personnel stories, and general editorial content. Matter aims to be the primary resource for researchers in academia and industry, inspiring the next generation of materials scientists.
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