论文标题
自组装动力学:通过可区分的统计物理模型访问新的设计空间
Self-assembling kinetics: Accessing a new design space via differentiable statistical-physics models
论文作者
论文摘要
设计成分相互作用到目标新兴结构的反问题是生物技术,材料科学和统计物理学中的众多应用。同样重要的是设计新兴动力学的反面问题,但这受到了较少的关注。利用自动分化的最新进展,我们展示了如何通过通过统计体物理模型直接区分自由能量计算和分子动力学模拟来精确设计动力学途径。我们认为两个系统对于我们对结构自组装的理解至关重要:散装结晶和小纳米簇。在每种情况下,我们都可以组装精确的动力学功能。使用梯度信息,我们操纵组成粒子之间的相互作用来调整这些系统产生特定感兴趣结构的速率。此外,我们使用这种方法来学习有关高维设计空间的非平凡特征,从而使我们能够准确预测何时可以同时和独立地控制多个动力学特征。这些结果为研究非结构性自组装(包括动力学特性以及其他复杂的新兴特性)提供了具体且可概括的基础。
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 non-trivial 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 non-structural self-assembly, including kinetic properties as well as other complex emergent properties, in a vast array of systems.