相关论文: An Atom Counting QSPR Protocol
We introduce "bond-counting" potentials, which provide an elementary description of covalent bonding. These simplistic potentials are intended for studies of the mechanisms behind a variety of phase transitions in elemental melts, including…
We introduce a model-checking tool intended specially for the analysis of quantum information protocols. The tool incorporates an efficient representation of a certain class of quantum circuits, namely those expressible in the so-called…
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are…
We present a new method that successfully predicts the glass transition temperature $T_{\! \textrm{g}}$ of polymers based on their monomer structure. The model combines ideas from Group Additive Properties (GAP) and Quantitative Structure…
In this proceedings, we briefly review the methodology from [arXiv:0801.1665] for quantitatively constraining theoretical model parameters from experimental measurements including statistical and systematic uncertainties. We extend this…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
This dissertation explores the topics of parameter estimation and model reduction in the context of quantum filtering. Chapters 2 and 3 provide a review of classical and quantum probability theory, stochastic calculus and filtering. Chapter…
A model for two entangled systems in an EPR setting is shown to reproduce the quantum-mechanical outcomes and expectation values. Each system is represented by a small sphere containing a point-like particle embedded in a field. A quantum…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
Experience in the physical sciences suggests that the only realistic means of understanding complex systems is through the use of mathematical models. Typically, this has come to mean the identification of quantitative models expressed as…
A new code called VAAQP (Variational Average-Atom in Quantum Plasmas) is reported. The model as well as main results of previous studies are briefly recalled. The code is based on a new fully variational model of dense plasmas at…
We investigate quantum parameter estimation based on linear and Kerr-type nonlinear controls in an open quantum system, and consider the dissipation rate as an unknown parameter. We show that while the precision of parameter estimation is…
Molecular representation learning has become a central approach in AI-driven drug discovery, yet existing molecular tokenizations such as SMILES remain largely syntactic and do not naturally align with chemically meaningful substructures.…
The well-known algorithm for quantum phase estimation requires that the considered unitary is available as a conditional transformation depending on the quantum state of an ancilla register. We present an algorithm converting an unknown…
We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces. The crucial properties that…
Benchmarking quantum computers often deals with the parameters of single qubits or gates and sometimes deals with algorithms run on an entire chip or a noisy simulator of a chip. Here we propose the idea of using protocols to benchmark…
Determining the energy levels of a quantum system is a significant task, for instance, to analyze reaction rates in drug discovery and catalysis or characterize the compatibility of materials. In this paper we exploit quantum metrology, the…
The quasi-nonlocal quasicontinuum method (QNL) is a consistent hybrid coupling method for atomistic and continuum models. Embedded atom models are empirical many-body potentials that are widely used for FCC metals such as copper and…
This article provides an introduction to and review of the field of computer-aided molecular design (CAMD). It is intended to be approachable for the absolute beginner as well as useful to the seasoned CAMD practitioner. We begin by…
The quantum variables that can be accessed directly by experiments are described by observables. Therefore, physical parameters can only be evaluated indirectly, via estimations based on experimental measurement results. I show that the…