相关论文: Chemlambda, universality and self-multiplication
How do complex adaptive systems, such as life, emerge from simple constituent parts? In the 1990s Walter Fontana and Leo Buss proposed a novel modeling approach to this question, based on a formal model of computation known as $\lambda$…
The Turing completeness of continuous chemical reaction networks (CRNs) states that any computable real function can be computed by a continuous CRN on a finite set of molecular species, possibly restricted to elementary reactions, i.e.…
The complexities of today's materials simulations demand computer codes which are both powerful and highly flexible. A researcher should be able to readily choose different geometries, different materials and different algorithms without…
The rapid advancement of artificial intelligence (AI) has demonstrated substantial potential in chemical engineering, yet existing AI systems remain limited in interdisciplinary collaboration and exploration of uncharted problems. To…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
We show a representation of Quantum Computers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using…
In combinatorics, the probabilistic method is a very powerful tool to prove the existence of combinatorial objects with interesting and useful properties. Explicit constructions of objects with such properties are often very difficult, or…
Manin, Feynman, and Deutsch have viewed quantum computing as a kind of universal physical simulation procedure. Much of the writing about quantum logic circuits and quantum Turing machines has shown how these machines can simulate an…
We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through open-ended…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
The Turing Machine has two implicit properties that depend on its underlying notion of computing: the format is fully determinate and computations are information preserving. Distributed representations lack these properties and cannot be…
Machine learning potentials offer a revolutionary, unifying framework for molecular simulations across scales, from quantum chemistry to coarse-grained models. Here, I explore their potential to dramatically improve accuracy and scalability…
The goal of the paper is to automatize the selection of mechanisms which are able to describe a set of measurements. In order to do so first we construct a set of possible mechanism fulfilling chemically reasonable requirements with a given…
It has been shown that it is possible to transform a well-stirred chemical medium into a logic-gate simply by varying the chemistry's external conditions (feed rates, lighting conditions, etc). We extend this work, showing that the same…
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…
Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…
The classical lambda calculus may be regarded both as a programming language and as a formal algebraic system for reasoning about computation. It provides a computational model equivalent to the Turing machine, and continues to be of…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…