相关论文: Chemlambda, universality and self-multiplication

This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…

The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…

Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…

We present TUNA, an open-source quantum chemistry program specifically designed for atoms and diatomic molecules. Within this narrow molecular domain, a broad and consistent set of electronic structure methods and calculation types is…

Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional…

Deutsch, Feynman, and Manin viewed quantum computing as a kind of universal physical simulation procedure. Much of the writing about quantum Turing machines has shown how these machines can simulate an arbitrary unitary transformation on a…

Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with a large system size at moderate computational costs, the…

A novel computing model, called \emph{Probe Machine}, is proposed in this paper. Different from Turing Machine, Probe Machine is a fully-parallel computing model in the sense that it can simultaneously process multiple pairs of data, rather…

The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design. While traditional…

We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…

Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific…

Universality of quantum mechanics -- its applicability to physical systems of quite different nature and scales -- indicates that quantum behavior can be a manifestation of general mathematical properties of systems containing…

The dramatic increase in the efficiency of a quantum computer over a classical computer, raises a natural question asking, how much of this success could be attributed to its quantum nature and how much to its probabilistic content. To…

Turing presented a general representation scheme by which to achieve artificial intelligence - unorganised machines. Significantly, these were a form of discrete dynamical system and yet such representations remain relatively unexplored.…

A quantum computer is a hypothetical device in which the laws of quantum mechanics are used to introduce a degree of parallelism into computations and which could therefore significantly improve on the computational speed of a classical…

Chemellia is an open-source framework for atomistic machine learning in the Julia programming language. The framework takes advantage of Julia's high speed as well as the ability to share and reuse code and interfaces through the paradigm…

Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…

We propose a physically-realisable biochemical device that is coupled to a biochemical reservoir of mutual information, fuel molecules and a chemical bath. Mutual information allows work to be done on the bath even when the fuel molecules…

Molecular quantum chemistry has seen enormous progress in the last few decades thanks to the more advanced and sophisticated numerical techniques and computing power. Following the recent interest in extending these capabilities to…

The advent of simulation engines has revolutionized learning and operational efficiency for robots, offering cost-effective and swift pipelines. However, the lack of a universal simulation platform tailored for chemical scenarios impedes…