Evolutionary Optimisation of Self Assembling Nano-Designs (ExIStENcE)

这项提议的主要目标是开发新的进化算法(EA)和协议，基于比目前可用的更深层次的原理，用于分子自组装的优化、设计和开发。进化算法是当今成熟的技术，已经在从时间表和调度问题到机器人和空间天线设计的各种应用中展示了它们的价值。令人惊讶的是，EAs还没有在分子瓷砖设计的背景下进行系统的分析。我们方法的核心是这样一个假设，即自组装可以被理解为一个信息驱动的过程，因此通过直接将其与计算现象联系起来可以更好地利用它。作为一种操作假设，我们的研究计划将从理论和实验两方面进行分析，这一假设意味着，通过适当的工具，所需的紧急现象原则上可以被编程为自组装纳米系统。我们的实验目标将基于分子瓷砖，因为这些已经被证明在计算上是完整的[1，2，3]。因此，它们可以潜在地被编程来执行任何一组离散的信息处理步骤，这些步骤反过来可能会诱导出特定的紧急复杂行为模式。该项目将寻求使用进化算法自动编程分子瓷砖的过程。在接受汤姆森科学公司的科学观察时事通讯[引用自J.A.Pelesko，Self Assembly，the Science of Things Aggreging，Chapman&Hall/CRC，2007]的采访时，世界上最多产和被引用最多的化学家之一G.怀特赛兹指出，他研究的圣杯是能够通过自组装制造复杂的系统，无论是在结构上还是功能上……我们希望开发一种合成技术，使纳米级的制造成为可能……具有任意选择的属性的曲面上的结构。怀特赛德的挑战是我们研究计划的核心。我们将寻求利用计算机科学和纳米科学方面的最先进研究来应对这一挑战。

The primary objective of this proposal is the development of novel evolutionary algorithms (EAs) and protocols, based on deeper principles than currently available, for the optimisation, design and exploitation of molecular self-assembly. Evolutionary algorithms are nowadays well established techniques that have shown their worth on a large variety of applications that range from timetabling and scheduling problems to robotics and space antenna design. Surprisingly, EAs have not yet been systematically analised in the context of molecular tile design. At the core of our approach lies the assumption that self-assembly can be understood as an information-driven process and hence be better exploited by directly linking it to computational phenomena. Taken as an operational hypothesis, which our research programme will analyse both theoretically and experimentally, this assumption implies that with suitable tools, desired emergent phenomena could in principle be programmed into self-assembling nanosystems. Our experimental target will be based around molecular tiles as these have been shown to be computationally complete [1,2,3]. Hence, they can potentially be programmed to perform any set of discrete information processing steps which in turn could induce a specific emergent pattern of complex behaviour. This project will seek to automate the process of programming molecular tiles using evolutionary algorithms. In an interview for Thomson Scientific's Science Watch newsletter [quoted in J.A. Pelesko, Self Assembly, The Science of Things that Put Themselves Together, Chapman & Hall/CRC, 2007], G. Whitesides, one of the most prolific and highly cited chemists in the world, noted that the holy grail of his research was To be able to make complex systems, either structurally or functionally, by self-assembly...We would like to develop a synthesis technology that would enable the making of nanometer-scale... structures on surfaces with arbitrary chosen properties . Whitesides' challenge is at the heart of our research programme. We will seeks to leverage state-of-the-art research in Computer Science and Nanoscience to meet this challenge.