The Matter Compiler

在原子精确控制下组装分子和材料的雄心需要控制工程和计算机科学的巨大飞跃。是否有可能预测“纳米组装器”的特性和需求？如果是这样，就需要一种高级指令语言和一种计算机编译器，将这种语言中的命令翻译成“纳米汇编器”的指令。这一发展将需要在理解化学合成方面取得突破，必须采用全新的“挑选和放置”组装方法，这种方法现在可以在扫描探针显微镜（SPM）中实现。因此，物质编译器项目既是预见性的练习，预测这一领域的发展，也是定向分子组装的工程控制和计算机科学方面的原型实现。它的输入数据来自合作者的SPM实验，“选择和放置”反应的能量景观，以及经典合成化学的庞大知识库，包括反合成等方法。这将由从第一原理计算的能量景观和面向对象的数据库和推理引擎技术推导出的“选择和放置”反应方案来补充。这一结果将是朝着仍然遥远的定向分子组装迈出的重要和基本的第一步。

An ambition to assemble molecules and materials under atomically precise control demands a big leap forward in control engineering and computer science. Is it possible to anticipate the properties and needs of a 'nano-assembler'? If so, there is a need for a high level instruction language and a computer compiler that translates commands in this language into instructions for the 'nano-assembler'. This development will require a breakthrough in understanding of chemical synthesis that must embrace the radically new 'pick and place' assembly method which is now possible in scanning probe microscopy (SPM). The Matter Compiler project is thus both an exercise in foresight, to anticipate developments in this area, and a prototype implementation for the engineering control and computer science aspects of directed molecular assembly. It has as inputs data from SPM experiments of collaborators, energy landscapes for 'pick and place' reactions and the vast knowledge base of classical synthetic chemistry, including methodologies such as retrosynthesis. This will be supplemented by reaction schemes for 'pick and place' reactions deduced from energy landscapes calculated from first principles and the technology of object oriented databases and inference engines.This result will be a first important and fundamental step towards the still distant vision of directed molecular assembly.