arXiv:2502.02872cs.CL2025-02

用图灵完备的化学计算机实现可编程分子合成。

Achieving Operational Universality through a Turing Complete Chemputer

  • 设计可编程化学系统,通过化学感知语言执行离散操作。
  • 验证了超过7800万种状态的逻辑运算能力,支持复杂分子探索。
  • 适合自动化合成与智能化学研发团队参考。

现代计算机的核心抽象是图灵机:只要能模拟图灵机,即具备图灵完备性,理论上就能执行任何可算法描述的任务。在化学领域,程序化化学过程仍具挑战,因难以在高层抽象下实现并落地。本文提出将图灵完备性应用于化学机器人平台,通过化学感知编程语言XDL,以一系列离散单元操作实现复杂分子合成。通过颜色空间(RGB)的1670万种组合,分5个离散值,在10个感兴趣区域(ROIs)中测量,每步可达7800万种可能状态,作为化学空间探索的代理。该框架为未来化学编程语言提供形式化基础,确保复杂逻辑正确表达与执行,并具备纠错能力,助力自动化、自主合成更复杂分子。

原文摘要 · Abstract (English)

The most fundamental abstraction underlying all modern computers is the Turing Machine, that is if any modern computer can simulate a Turing Machine, an equivalence which is called Turing completeness, it is theoretically possible to achieve any task that can be algorithmically described by executing a series of discrete unit operations. In chemistry, the ability to program chemical processes is demanding because it is hard to ensure that the process can be understood at a high level of abstraction, and then reduced to practice. Herein we exploit the concept of Turing completeness applied to robotic platforms for chemistry that can be used to synthesise complex molecules through unit operations that execute chemical processes using a chemically-aware programming language, XDL. We leverage the concept of computability by computers to synthesizability of chemical compounds by automated synthesis machines. The results of an interactive demonstration of Turing completeness using the colour gamut and conditional logic are presented and examples of chemical use-cases are discussed. Over 16.7 million combinations of Red, Green, Blue (RGB) colour space were binned into 5 discrete values and measured over 10 regions of interest (ROIs), affording 78 million possible states per step and served as a proxy for conceptual, chemical space exploration. This formal description establishes a formal framework in future chemical programming languages to ensure complex logic operations are expressed and executed correctly, with the possibility of error correction, in the automated and autonomous pursuit of increasingly complex molecules.

化学计算自动化合成图灵完备编程语言

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