计算机科学
生成语法
人工智能
深度学习
机器学习
理论计算机科学
作者
Dhruv Menon,Raghavan Ranganathan
出处
期刊:ACS omega
[American Chemical Society]
日期:2022-07-24
卷期号:7 (30): 25958-25973
被引量:38
标识
DOI:10.1021/acsomega.2c03264
摘要
Despite its potential to transform society, materials research suffers from a major drawback: its long research timeline. Recently, machine-learning techniques have emerged as a viable solution to this drawback and have shown accuracies comparable to other computational techniques like density functional theory (DFT) at a fraction of the computational time. One particular class of machine-learning models, known as "generative models", is of particular interest owing to its ability to approximate high-dimensional probability distribution functions, which in turn can be used to generate novel data such as molecular structures by sampling these approximated probability distribution functions. This review article aims to provide an in-depth understanding of the underlying mathematical principles of popular generative models such as recurrent neural networks, variational autoencoders, and generative adversarial networks and discuss their state-of-the-art applications in the domains of biomaterials and organic drug-like materials, energy materials, and structural materials. Here, we discuss a broad range of applications of these models spanning from the discovery of drugs that treat cancer to finding the first room-temperature superconductor and from the discovery and optimization of battery and photovoltaic materials to the optimization of high-entropy alloys. We conclude by presenting a brief outlook of the major challenges that lie ahead for the mainstream usage of these models for materials research.
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