相关论文: Artificial chemistry experiments with chemlambda, …

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…

CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…

An automata network with $n$ components over a finite alphabet $Q$ of size $q$ is a discrete dynamical system described by the successive iterations of a function $f:Q^n\to Q^n$. In most applications, the main parameter is the interaction…

We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of 12 quantum mechanical properties of 119,487 organic…

Quantum computing (QC) is a new computational paradigm whose foundations relate to quantum physics. Notable progress has been made, driving the birth of a series of quantum-based algorithms that take advantage of quantum computational…

In this paper we discuss the question of how to decide when a general chemical reaction system is incapable of admitting multiple equilibria, regardless of parameter values such as reaction rate constants, and regardless of the type of…

Reaction virtual screening and discovery are fundamental challenges in chemistry and materials science, where traditional graph neural networks (GNNs) struggle to model multi-reactant interactions. In this work, we propose ChemHGNN, a…

Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the…

The modern thermodynamics of discrete systems is based on graph theory, which provides both algebraic methods to define observables and a geometric intuition of their meaning and role. However, because chemical reactions are usually…

Span program is a linear-algebraic model of computation which can be used to design quantum algorithms. For any Boolean function there exists a span program that leads to a quantum algorithm with optimal quantum query complexity. In…

The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature…

We report results of large-scale quantum Monte Carlo (QMC) simulations of graphene. Using cutting-edge algorithmic improvements, we are able to consider spatial volumes, corresponding to 20808 electrons, that allow us to access energy…

To date, there are no effective treatments for most neurodegenerative diseases. Knowledge graphs can provide comprehensive and semantic representation for heterogeneous data, and have been successfully leveraged in many biomedical…

In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…

Computational techniques are required for narrowing down the vast space of possibilities to plausible prebiotic scenarios, since precise information on the molecular composition, the dominant reaction chemistry, and the conditions for that…

In the Graph Isomorphism problem two N-vertex graphs G and G' are given and the task is to determine whether there exists a permutation of the vertices of G that preserves adjacency and transforms G into G'. If yes, then G and G' are said…

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

This paper is concerned with programming adaptive linear neural networks (ALNNs) using chemical reaction networks (CRNs) equipped with mass-action kinetics. Through individually programming the forward propagation and the backpropagation of…

Using a graph approach to quantum systems, we prove that descriptions of 3-dim Kochen-Specker (KS) setups as well as descriptions of 3-dim spin systems by means of Greechie lattices that we find in the literature are wrong. Correct lattices…

Quantum random walks represent a powerful tool for the implementation of various quantum algorithms. We consider a convolution problem for the graphs which provide quantum and classical random walks. We suggest a new method for lattices and…