Chemical Reaction Computation based on Reaction Automata Theory

2020 Fiscal Year Final Research Report

• Project/Area Number: 17K00021
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Theory of informatics
• Research Institution: Waseda University
• Principal Investigator: Yokomori Takashi 早稲田大学, 教育・総合科学学術院, 教授 (60139722)
• Project Period (FY): 2017-04-01 – 2021-03-31
• Keywords: 化学反応系 / 受理計算モデル / 言語の表現定理 / オートマトン分解

Outline of Final Research Achievements

In order to understand the information processing mechanism of chemicalreactions, we proposed the notion of Chemical Reaction Automata(CRAs) that is a computing model based on multiset memory, and investigated the computational capabilities and algorithmic properties of various classes of CRAs. Primary results include that (i) Any language accepted by CRA can be expressed as L=h(Bn∩R), for some regular set R and the balanced language Bn. (ⅱ) The notions of determinism and reversibility of CRAs are introduced and their computational powers were analyzed. (ⅲ）CR Transducers(CRTs) were newly proposed and investigated, and a sufficient condition for CRTs to be decomposable was proved. (ⅳ) In order to disseminate the theory of reaction automata, we delivered invited lectures at international conferences and published a survey paper in an international journal.

Free Research Field

計算機科学

Academic Significance and Societal Importance of the Research Achievements

本研究の目的は，分子レベルでの化学反応系の振る舞いを解析するために，多重集合をベースとする構成的な離散的計算モデルを構築し，そこで得られる計算論的な知見をもとに，最終的に化学反応に基づく反応プログラミング技法を確立する事である．化学反応系のシミュレーションは実験系による実装前の予測データを得る手段として重要であるが，特に少数分子反応系の場合，状態空間を離散的な多重集合とみなす計算モデルが有効である．この離散的アプローチでは少数分子系の振る舞いに関する構成的な解析が可能となり，反応系の動作機構がアルゴリズムとして理解可能となる．また，化学反応がプログラミング可能となる等，有益な知見が得られる．