search
HomeTechnology peripheralsAIThe industry's first neural network wave function suitable for solid systems was published in the Nature sub-journal

​Machine learning can process massive amounts of data, solve scientific problems in complex scenarios, and lead scientific exploration to new areas that were previously unreachable. For example, DeepMind uses the artificial intelligence software AlphaFold to make highly accurate predictions of almost all protein structures known to the scientific community; the particle image velocimetry (PIV) method based on deep learning proposed by Christian Lagemann has greatly improved the original purely manual setting of parameters. The application scope of the model is of vital significance to research in many fields such as automobiles, aerospace, and biomedical engineering.

The industry's first neural network wave function suitable for solid systems was published in the Nature sub-journal

AlphaFold can predict the structure of almost all known proteins (Source: DeepMind)

With sufficient data and an accurate model to describe the scientific problems to be solved, many "hundred-year-old mysteries" in basic science can be solved by machine learning. Such as fluid mechanics, condensed matter physics, organic chemistry, etc.

Recently, the work "Ab initio calculation of real solids via neural network ansatz" by the ByteDance AI Lab Research team and Chen Ji's research group at the School of Physics at Peking University provides a way to study condensed matter. A new idea in physics, this work proposes the industry's first neural network wave function suitable for solid systems, realizes first-principles calculations of solids, and pushes the calculation results to the thermodynamic limit. It strongly proves that neural networks are efficient tools for studying solid-state physics, and also indicates that deep learning technology will play an increasingly important role in condensed matter physics. Relevant research results were published in the top international journal Nature Communication on December 22, 2022.

The industry's first neural network wave function suitable for solid systems was published in the Nature sub-journal

Paper link: https://www.nature.com/articles/s41467-022-35627-1

Research background and research methods

Accurately solving the Schrödinger equation of solid systems is one of the holy grails of condensed matter physics. In condensed matter research over the past few decades, density functional theory has been widely adopted with great success.

Density functional theory: A quantum mechanical method for studying the electronic structure of multi-electron systems.

Despite this, density functional theory still has many shortcomings: for complex strongly correlated systems, density functional theory cannot provide to produce an accurate description; there is also a lack of systematic methods to improve its accuracy in functional selection. In recent years, compared with density functional theory, the more accurate and universal wave function method has received more and more attention and research.

In view of this situation, the ByteDance AI Lab Research team teamed up with Chen Ji’s research group at the School of Physics of Peking University to design a periodic neural network wave function suitable for solid systems, and combined it with quantum The combination of Monte Carlo methods enables first-principles calculations of solid systems. In this work, deep learning technology was applied to the study of solid systems in continuous space for the first time and pushed the calculation to the thermodynamic limit.

The core of this work is to combine the periodic generalized system eigenvector with the existing molecular neural network wave function to construct a solid with periodic symmetry and complete antisymmetry System wave function. The work then applied quantum Monte Carlo methods to efficiently train neural networks and tested them on a range of real solids.

The industry's first neural network wave function suitable for solid systems was published in the Nature sub-journal

Experimental results and analysis

#First of all, the author periodically Tests were conducted on one-dimensional hydrogen chains. The one-dimensional hydrogen chain is one of the most classic systems in condensed matter, and its accurate solution helps people understand the characteristics of strongly correlated systems. Calculation results show that the neural network can achieve accuracy similar to traditional high-precision methods (such as auxiliary field Monte Carlo).

The industry's first neural network wave function suitable for solid systems was published in the Nature sub-journal

The author then used a neural network to calculate the two-dimensional graphene material. Graphene has been a hot research material in the past two decades. Its unique properties in thermal conductivity, electrical conductivity, etc. have important research and application value. This work accurately calculated the cohesive energy of graphene, and the calculation results were consistent with the experimental data.

#In order to further verify the effectiveness of the work, the author calculated the three-dimensional lithiated hydrogen material and pushed the calculation scale to the thermodynamic limit. The maximum calculation scale reached With 108 electrons, this is also the largest solid system that a neural network can simulate so far. The calculated cohesive energy and bulk modulus of the material are consistent with the experimental results.

The industry's first neural network wave function suitable for solid systems was published in the Nature sub-journal

Finally, the author studied the theoretically more interesting uniform electron gas system. The uniform electron gas system is closely related to many novel physical effects (such as the quantum Hall effect), so an in-depth understanding of the uniform electron gas has important theoretical value. The calculation results show that the neural network achieves good results on uniform electron gas, approaching or even surpassing the results of many traditional high-precision methods.

The industry's first neural network wave function suitable for solid systems was published in the Nature sub-journal

This work strongly proves that neural networks are efficient tools for studying solid state physics. With the further improvement of the algorithm, neural network technology will play a more important role in condensed matter physics: such as phase changes of solid systems, surface physics, unconventional superconductors, etc. Research on these topics requires high-precision solid wave functions as the cornerstone. At the same time, the author is also working on researching more efficient neural network wave functions to provide more possibilities for the study of condensed matter physics. ​

The above is the detailed content of The industry's first neural network wave function suitable for solid systems was published in the Nature sub-journal. For more information, please follow other related articles on the PHP Chinese website!

Statement
This article is reproduced at:51CTO.COM. If there is any infringement, please contact admin@php.cn delete
2023年机器学习的十大概念和技术2023年机器学习的十大概念和技术Apr 04, 2023 pm 12:30 PM

机器学习是一个不断发展的学科,一直在创造新的想法和技术。本文罗列了2023年机器学习的十大概念和技术。 本文罗列了2023年机器学习的十大概念和技术。2023年机器学习的十大概念和技术是一个教计算机从数据中学习的过程,无需明确的编程。机器学习是一个不断发展的学科,一直在创造新的想法和技术。为了保持领先,数据科学家应该关注其中一些网站,以跟上最新的发展。这将有助于了解机器学习中的技术如何在实践中使用,并为自己的业务或工作领域中的可能应用提供想法。2023年机器学习的十大概念和技术:1. 深度神经网

人工智能自动获取知识和技能,实现自我完善的过程是什么人工智能自动获取知识和技能,实现自我完善的过程是什么Aug 24, 2022 am 11:57 AM

实现自我完善的过程是“机器学习”。机器学习是人工智能核心,是使计算机具有智能的根本途径;它使计算机能模拟人的学习行为,自动地通过学习来获取知识和技能,不断改善性能,实现自我完善。机器学习主要研究三方面问题:1、学习机理,人类获取知识、技能和抽象概念的天赋能力;2、学习方法,对生物学习机理进行简化的基础上,用计算的方法进行再现;3、学习系统,能够在一定程度上实现机器学习的系统。

超参数优化比较之网格搜索、随机搜索和贝叶斯优化超参数优化比较之网格搜索、随机搜索和贝叶斯优化Apr 04, 2023 pm 12:05 PM

本文将详细介绍用来提高机器学习效果的最常见的超参数优化方法。 译者 | 朱先忠​审校 | 孙淑娟​简介​通常,在尝试改进机器学习模型时,人们首先想到的解决方案是添加更多的训练数据。额外的数据通常是有帮助(在某些情况下除外)的,但生成高质量的数据可能非常昂贵。通过使用现有数据获得最佳模型性能,超参数优化可以节省我们的时间和资源。​顾名思义,超参数优化是为机器学习模型确定最佳超参数组合以满足优化函数(即,给定研究中的数据集,最大化模型的性能)的过程。换句话说,每个模型都会提供多个有关选项的调整“按钮

得益于OpenAI技术,微软必应的搜索流量超过谷歌得益于OpenAI技术,微软必应的搜索流量超过谷歌Mar 31, 2023 pm 10:38 PM

截至3月20日的数据显示,自微软2月7日推出其人工智能版本以来,必应搜索引擎的页面访问量增加了15.8%,而Alphabet旗下的谷歌搜索引擎则下降了近1%。 3月23日消息,外媒报道称,分析公司Similarweb的数据显示,在整合了OpenAI的技术后,微软旗下的必应在页面访问量方面实现了更多的增长。​​​​截至3月20日的数据显示,自微软2月7日推出其人工智能版本以来,必应搜索引擎的页面访问量增加了15.8%,而Alphabet旗下的谷歌搜索引擎则下降了近1%。这些数据是微软在与谷歌争夺生

荣耀的人工智能助手叫什么名字荣耀的人工智能助手叫什么名字Sep 06, 2022 pm 03:31 PM

荣耀的人工智能助手叫“YOYO”,也即悠悠;YOYO除了能够实现语音操控等基本功能之外,还拥有智慧视觉、智慧识屏、情景智能、智慧搜索等功能,可以在系统设置页面中的智慧助手里进行相关的设置。

人工智能在教育领域的应用主要有哪些人工智能在教育领域的应用主要有哪些Dec 14, 2020 pm 05:08 PM

人工智能在教育领域的应用主要有个性化学习、虚拟导师、教育机器人和场景式教育。人工智能在教育领域的应用目前还处于早期探索阶段,但是潜力却是巨大的。

30行Python代码就可以调用ChatGPT API总结论文的主要内容30行Python代码就可以调用ChatGPT API总结论文的主要内容Apr 04, 2023 pm 12:05 PM

阅读论文可以说是我们的日常工作之一,论文的数量太多,我们如何快速阅读归纳呢?自从ChatGPT出现以后,有很多阅读论文的服务可以使用。其实使用ChatGPT API非常简单,我们只用30行python代码就可以在本地搭建一个自己的应用。 阅读论文可以说是我们的日常工作之一,论文的数量太多,我们如何快速阅读归纳呢?自从ChatGPT出现以后,有很多阅读论文的服务可以使用。其实使用ChatGPT API非常简单,我们只用30行python代码就可以在本地搭建一个自己的应用。使用 Python 和 C

人工智能在生活中的应用有哪些人工智能在生活中的应用有哪些Jul 20, 2022 pm 04:47 PM

人工智能在生活中的应用有:1、虚拟个人助理,使用者可通过声控、文字输入的方式,来完成一些日常生活的小事;2、语音评测,利用云计算技术,将自动口语评测服务放在云端,并开放API接口供客户远程使用;3、无人汽车,主要依靠车内的以计算机系统为主的智能驾驶仪来实现无人驾驶的目标;4、天气预测,通过手机GPRS系统,定位到用户所处的位置,在利用算法,对覆盖全国的雷达图进行数据分析并预测。

See all articles

Hot AI Tools

Undresser.AI Undress

Undresser.AI Undress

AI-powered app for creating realistic nude photos

AI Clothes Remover

AI Clothes Remover

Online AI tool for removing clothes from photos.

Undress AI Tool

Undress AI Tool

Undress images for free

Clothoff.io

Clothoff.io

AI clothes remover

AI Hentai Generator

AI Hentai Generator

Generate AI Hentai for free.

Hot Article

Repo: How To Revive Teammates
1 months agoBy尊渡假赌尊渡假赌尊渡假赌
R.E.P.O. Energy Crystals Explained and What They Do (Yellow Crystal)
2 weeks agoBy尊渡假赌尊渡假赌尊渡假赌
Hello Kitty Island Adventure: How To Get Giant Seeds
1 months agoBy尊渡假赌尊渡假赌尊渡假赌

Hot Tools

SecLists

SecLists

SecLists is the ultimate security tester's companion. It is a collection of various types of lists that are frequently used during security assessments, all in one place. SecLists helps make security testing more efficient and productive by conveniently providing all the lists a security tester might need. List types include usernames, passwords, URLs, fuzzing payloads, sensitive data patterns, web shells, and more. The tester can simply pull this repository onto a new test machine and he will have access to every type of list he needs.

SAP NetWeaver Server Adapter for Eclipse

SAP NetWeaver Server Adapter for Eclipse

Integrate Eclipse with SAP NetWeaver application server.

SublimeText3 Mac version

SublimeText3 Mac version

God-level code editing software (SublimeText3)

SublimeText3 Linux new version

SublimeText3 Linux new version

SublimeText3 Linux latest version

Dreamweaver Mac version

Dreamweaver Mac version

Visual web development tools