.png){kind=icon}
返回
Designing self-assembling kinetics with differentiable statistical physics models
.png){kind=icon}
OA
AI
DOI：10.1073/pnas.2024083118.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
The inverse problem of designing component interactions to target emergent structure is fundamental to numerous applications in biotechnology, materials science, and statistical physics. Equally important is the inverse problem of designing emergent kinetics, but this has received considerably less attention. Using recent advances in automatic differentiation, we show how kinetic pathways can be precisely designed by directly differentiating through statistical physics models, namely free energy calculations and molecular dynamics simulations. We consider two systems that are crucial to our understanding of structural self-assembly: bulk crystallization and small nanoclusters. In each case, we are able to assemble precise dynamical features. Using gradient information, we manipulate interactions among constituent particles to tune the rate at which these systems yield specific structures of interest. Moreover, we use this approach to learn nontrivial features about the high-dimensional design space, allowing us to accurately predict when multiple kinetic features can be simultaneously and independently controlled. These results provide a concrete and generalizable foundation for studying nonstructural self-assembly, including kinetic properties as well as other complex emergent properties, in a vast array of systems.
Keyword:
self-assembly
colloids
inverse design
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
P
IF:
9.1
论文数:
10.8W
被引数:
73.5W
机构
引用论文
Surface spin waves and surface spin correlations in the presence of magnetic surface reconstruction
PREAI
分享收藏
Inverse Design of Photonic Crystals through Automatic Differentiation基于自动微分的光子晶体逆设计.png)
ACS PHOTONICSOAAI
ACS PHOTONICSIF6.7
OAAI分享收藏Non-equilibrium dynamics of a nascent polypeptide during translation suppress its misfoldingNATURE COMMUNICATIONSOAAI
NATURE COMMUNICATIONSIF15.7
OAAI分享收藏Two-dimensional bricklayer arrangements of tolans using halogen bonding interactions使用卤素键相互作用的tolans的二维瓦工层布置
PREAI
分享收藏
查看更多内容