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一大飞跃。有没有可能预测“纳米装配机”的特性和需求？如果是这样的话，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供纳米汇编器使用的指令。这一发展需要在对化学合成的理解上取得突破，化学合成必须包含全新的“拾取和放置”组装方法，这种方法现在扫描探针显微镜(SPM)中已成为可能。因此，物质编译器项目既是预测这一领域发展的前瞻性练习，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。它有来自合作者的SPM实验的数据作为输入，‘拾取和放置’反应的能量景观，以及经典合成化学的巨大知识库，包括逆合成等方法论。根据第一原理计算出的能量图以及面向对象的数据库和推理机技术，将推导出‘拾取和放置’反应的反应方案。这一结果将是迈向定向分子组装这一遥远愿景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.