相关论文: CHAMPION: Chalmers Hierarchical Atomic, Molecular,…
Signal processing and machine learning algorithms for data supported over graphs, require the knowledge of the graph topology. Unless this information is given by the physics of the problem (e.g., water supply networks, power grids), the…
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…
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,…
DAMON leverages manifold learning and variational autoencoding to achieve obstacle avoidance, allowing for motion planning through adaptive graph traversal in a pre-learned low-dimensional hierarchically-structured manifold graph that…
Stereoisomers have the same molecular formula and the same atom connectivity and their existence can be related to the presence of different three-dimensional arrangements. Stereoisomerism is of great importance in many different fields…
Measuring the statistical dependence between observed signals is a primary tool for scientific discovery. However, biological systems often exhibit complex non-linear interactions that currently cannot be captured without a priori knowledge…
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…
The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…
We reveal a novel topological property of the exceptional points in a two-level parity-time symmetric system and then propose a scheme to detect the topological exceptional points in the system, which is embedded in a larger Hilbert space…
The evolution of a system of chemical reactions can be studied, in the eikonal approximation, by means of a Hamiltonian dynamical system. The fixed points of this dynamical system represent the different states in which the chemical system…
Quantifying relationships between components of a complex system is critical to understanding the rich network of interactions that characterize the behavior of the system. Traditional methods for detecting pairwise dependence of time…
Temporal facts, which are used to describe events that occur during specific time periods, have become a topic of increased interest in the field of knowledge graph (KG) research. In terms of quality management, the introduction of time…
Recent development in computing, sensing and crowd-sourced data have resulted in an explosion in the availability of quantitative information. The possibilities of analyzing this so-called Big Data to inform research and the decision-making…
A deep understanding of the intricate interactions between particles within a system is a key approach to revealing the essential characteristics of the system, whether it is an in-depth analysis of molecular properties in the field of…
Progress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure fundamentally challenges classical methods. Here, we introduce a…
In this paper we develop a new tool for the comparison of paired data based on a new criterion of stochastic dominance that takes into account the dependence structure of the random variables under comparison. This new procedure provides a…
By characterizing the phase dynamics in coupled oscillators, we gain insights into the fundamental phenomena of complex systems. The collective dynamics in oscillatory systems are often described by order parameters, which are insufficient…
We extend the concept of Anderson localization, the confinement of quantum information in a spatially irregular potential, to quantum circuits. Considering matchgate circuits, generated by time-dependent spin-1/2 XY Hamiltonians, we give an…
In this paper we develop a novel Topological Data Analysis (TDA) approach for studying graph representations of time series of dynamical systems. Specifically, we show how persistent homology, a tool from TDA, can be used to yield a…
The identification of environmental changes is crucial in many fields. The present research is aimed at investigating the optimal performance for detecting change points in a quantum system when its Hamiltonian suddenly changes at a…