相关论文: Chemputer and Chemputation -- A Universal Chemical…

Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…

We introduce the notion of universal memcomputing machines (UMMs): a class of brain-inspired general-purpose computing machines based on systems with memory, whereby processing and storing of information occur on the same physical location.…

Universal Composability (UC) is the gold standard for cryptographic security, but mechanizing proofs of UC is notoriously difficult. A recently-discovered connection between UC and Robust Compilation (RC)$\unicode{x2014}$a novel theory of…

Cellular automata are arrays of finite state machines that can exist in a finite number of states. These machines update their states simultaneously based on specific local rules that govern their interactions. This framework provides a…

The chemical concrete machine is a graph rewriting system which uses only local moves (rewrites), seen as chemical reactions involving molecules which are graphs made up by 4 trivalent nodes. It is Turing complete, therefore it might be…

Unlike computation or the numerical analysis of differential equations, simulation does not have a well established conceptual and mathematical foundation. Simulation is an arguable unique union of modeling and computation. However,…

System and synthetic biology are rapidly evolving systems, but both lack tools such as those used in engineering environments to shift the their focus from the design of parts (details) to the design of systems (behaviors); to aggravate,…

In the span of four decades, quantum computation has evolved from an intellectual curiosity to a potentially realizable technology. Today, small-scale demonstrations have become possible for quantum algorithmic primitives on hundreds of…

Fundamental questions in chemistry and physics may never be answered due to the exponential complexity of the underlying quantum phenomena. A desire to overcome this challenge has sparked a new industry of quantum technologies with the…

The computational power increases over the past decades havegreatly enhanced the ability to simulate chemical reactions andunderstand ever more complex transformations. Tensor contractions are the fundamental computational building block of…

Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules, and for extracting physical information from spectroscopic observations of interstellar clouds. The modeling usually involves handling…

Chemical reaction networks can be automatically generated from graph grammar descriptions, where rewrite rules model reaction patterns. Because a molecule graph is connected and reactions in general involve multiple molecules, the rewriting…

We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…

A complex conjugation of unitary quantum map is a second-order map (supermap) that maps a unitary operator $U$ to its complex conjugate $U^*$. First, we present a deterministic quantum protocol that universally implements the complex…

While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language models (LLMs) can serve as powerful tools…

Computer-aided synthesis planning (CASP) has long been envisioned as a complementary tool for synthetic chemists. However, existing frameworks often lack mechanisms to allow interaction with human experts, limiting their ability to…

Quantum circuit mapping is a crucial process in the quantum circuit compilation pipeline, facilitating the transformation of a logical quantum circuit into a list of instructions directly executable on a target quantum system. Recent…

A quantum compiler is a software program for decomposing ("compiling") an arbitrary unitary matrix into a sequence of elementary operations (SEO). The author of this paper is also the author of a quantum compiler called Qubiter. Qubiter…

Accurately modeling chemical reactions in molecular dynamics simulations requires detailed pre- and post-reaction templates, often created through labor-intensive manual workflows. This work introduces a Python-based algorithm that…

We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…