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

By uncovering the contrast between Artificial Intelligence and Natural-born Intelligence as a computational process, we define closed computing and open computing, and implement open computing within chemical reactions. This involves…

To generate arbitrary one- and two-qubit gates, the universal decompositions are usually used in quantum computing, and the universality of these decompositions has been demonstrated. However, in realistic experiments, gate errors may…

Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of…

Autonomous computations that rely on automated reaction network elucidation algorithms may pave the way to make computational catalysis on a par with experimental research in the field. Several advantages of this approach are key to…

We introduce a novel approach to automatically synthesize a mathematical representation of the control algorithms implemented in industrial cyber-physical systems (CPS), given the embedded system binary. The output model can be used by…

Self-replication is central to all life, and yet how it dynamically emerges in physical, non-equilibrium systems remains poorly understood. Von Neumann's pioneering work in the 1940s and subsequent developments suggest a natural hypothesis:…

The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that enables the discovery of viable synthetic routes for complex…

In recent years, conventional chemistry techniques have faced significant challenges due to their inherent limitations, struggling to cope with the increasing complexity and volume of data generated in contemporary research endeavors.…

In this research, we present a quantum circuit design and implementation for a parallel universal linear bounded automata. This circuit is able to accelerate the inference of algorithmic structures in data for discovering causal generative…

Spectroscopy underpins modern scientific discovery across diverse disciplines. While experimental spectroscopy probes material properties through scattering or radiation measurements, computational spectroscopy combines theoretical models…

We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…

In this work, we develop a novel mathematical framework for universal digital quantum computation using algebraic probability theory. We rigorously define quantum circuits as finite sequences of elementary quantum gates and establish their…

Regular functions from infinite words to infinite words can be equivalently specified by MSO-transducers, streaming $\omega$-string transducers as well as deterministic two-way transducers with look-ahead. In their one-way restriction, the…

Implementing a qubit quantum computer in continuous-variable systems conventionally requires the engineering of specific interactions according to the encoding basis states. In this work, we present a unified formalism to conduct universal…

Superconducting quantum circuit is a promising system for building quantum computer. With this system we demonstrate the universal quantum computations, including the preparing of initial states, the single-qubit operations, the two-qubit…

We show that universal quantum computation can be achieved in the standard pure-state circuit model while, at any time, the entanglement entropy of all bipartitions is small---even tending to zero with growing system size. The result is…

Construction of explicit quantum circuits follows the notion of the "standard circuit model" introduced in the solid and profound analysis of elementary gates providing quantum computation. Nevertheless the model is not always optimal (e.g.…

Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…

What resources are universal for quantum computation? In the standard model, a quantum computer consists of a sequence of unitary gates acting coherently on the qubits making up the computer. This paper shows that a very different model…

The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…