相关论文: Chemputer and Chemputation -- A Universal Chemical…
Proving correctness of distributed or concurrent algorithms is a mind-challenging and complex process. Slight errors in the reasoning are difficult to find, calling for computer-checked proof systems. In order to build computer-checked…
Applications of machine learning in chemistry are often limited by the scarcity and expense of labeled data, restricting traditional supervised methods. In this work, we introduce a framework for molecular reasoning using general-purpose…
To evaluate a quantum circuit on a quantum processor, one must find a mapping from circuit qubits to processor qubits and plan the instruction execution while satisfying the processor's constraints. This is known as the qubit mapping and…
I provide an alternative way of seeing quantum computation. First, I describe an idealized classical problem solving machine that, thanks to a many body interaction, reversibly and nondeterministically produces the solution of the problem…
Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address…
Recent developments in engineering and algorithms have made real-world applications in quantum computing possible in the near future. Existing quantum programming languages and compilers use a quantum assembly language composed of 1- and…
The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Chemical reaction networks (CRNs) model the behavior of chemical reactions in well-mixed solutions and they can be designed to perform computations. In this tutorial we give an overview of various computational models for CRNs. Moreover, we…
Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between…
Making quantum mechanical equations and concepts come to life through interactive simulation and visualization are commonplace for augmenting learning and teaching. However, graphical visualizations nearly always exhibit a set of hard-coded…
The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…
We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five task families, covering reaction rebalancing, atom-to-atom…
We give the easily recognizable name "cinnamon" and "cinnamon programming" to a new computation model intended to form a theoretical foundation for Control Network Programming (CNP). CNP has established itself as a programming paradigm…
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the desire to be able to treat ever larger molecules or…
We introduce a notion of universal preparability for a state of a system, more precisely: for a normal state on a von Neumann algebra. It describes a situation where from an arbitrary initial state it is possible to prepare a target state…
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…
In recent years, the research community, but also the general public, has raised serious questions about the reproducibility and replicability of scientific work. Since many studies include some kind of computational work, these issues are…
This paper presents the definition and implementation of a quantum computer architecture to enable creating a new computational device - a quantum computer as an accelerator. In this paper, we present explicitly the idea of a quantum…
A quantum processor is a programmable quantum circuit in which both the data and the program, which specifies the operation that is carried out on the data, are quantum states. We study the situation in which we want to use such a processor…