Related papers: Chemputer and Chemputation -- A Universal Chemical…
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be used to advantage. Specifically, the…
The capacity to predict and control bioprocesses is perhaps one of the most important objectives of biotechnology. Computational simulation is an established methodology for the design and optimization of bioprocesses, where the finite…
Given stabilizer operations and the ability to repeatedly prepare a single-qubit mixed state rho, can we do universal quantum computation? As motivation for this question, "magic state" distillation procedures can reduce the general…
We introduce a general scheme for sequential one-way quantum computation where static systems with long-living quantum coherence (memories) interact with moving systems that may possess very short coherence times. Both the generation of 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…
We prove classical simulation hardness, under the generalized $\mathsf{P}\neq\mathsf{NP}$ conjecture, for quantum circuit families with applications in near-term chemical ground state estimation. The proof exploits a connection to particle…
The field of quantum algorithms is vibrant. Still, there is currently a lack of programming languages for describing quantum computation on a practical scale, i.e., not just at the level of toy problems. We address this issue by introducing…
Future quantum computers capable of solving relevant problems will require a large number of qubits that can be operated reliably. However, the requirements of having a large qubit count and operating with high-fidelity are typically…
A quantum compiling algorithm is an algorithm for decomposing ("compiling") an arbitrary unitary matrix into a sequence of elementary operations (SEO). Suppose $U_{in}$ is an $\nb$-bit unstructured unitary matrix (a unitary matrix with no…
Expanding upon the widely recognized notion of mathematical universality in Turing machines, a concept of thermodynamic universality in Turing machines is introduced. Under the physical Church-Turing thesis, the existence of a…
Compiling quantum circuits to account for hardware restrictions is an essential part of the quantum computing stack. Circuit compilation allows us to adapt algorithm descriptions into a sequence of operations supported by real quantum…
Large Language Models (LLMs) have demonstrated remarkable potential in scientific research, particularly in chemistry-related tasks such as molecular design, reaction prediction, and property estimation. While tool-augmented LLMs have been…
The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as…
While showing impressive performance on various kinds of learning tasks, it is yet unclear whether deep learning models have the ability to robustly tackle reasoning tasks. than by learning the underlying reasoning process that is actually…
Photons are a natural resource in quantum information, and the last decade showed significant progress in high-quality single photon generation and detection. Furthermore, photonic qubits are easy to manipulate and do not require…
Although large language models (LLMs) have significant potential to advance chemical discovery, current LLMs lack core chemical knowledge, produce unreliable reasoning trajectories, and exhibit suboptimal performance across diverse chemical…
We investigate the computational power of creating steady-states of quantum dissipative systems whose evolution is governed by time-independent and local couplings to a memoryless environment. We show that such a model allows for efficient…
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in chemical simulations. However, its application in quantum mechanical calculations of large-scale…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
This paper describes a type of infinitary computer (a hypercomputer) capable of computing truth in initial levels of the set theoretic universe, V. The proper class of such hypercomputers is called a universal hypercomputer. There are two…