Buchumschlag

IceCoder: Identification of Ice phases in molecular simulation using variational autoencoder

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Maity, Dibyendu, Chakrabarty, Suman
Format:	Preprint
Veröffentlicht:	2024
Schlagworte:	Soft Condensed Matter Chemical Physics Computational Physics
Online-Zugang:	Acceder al recurso
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge

WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space
von: Mitra, Sudipta, et al.
Veröffentlicht: (2025)

Enhanced premelting at the ice-rubber interface using all-atom molecular dynamics simulation
von: Kojima, Takumi, et al.
Veröffentlicht: (2025)

A Generalized Nucleation Theory for Ice Crystallization
von: Li, Maodong, et al.
Veröffentlicht: (2023)

Nuclear Quantum Effects on the Electronic Structure of Water and Ice
von: Berrens, Margaret, et al.
Veröffentlicht: (2024)

Comparing the Mechanical and Thermodynamic Definitions of Pressure in Ice Nucleation
von: de Hijes, Pablo Montero, et al.
Veröffentlicht: (2025)

Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: a First Principles Machine Learning Study
von: Berrens, Margaret L., et al.
Veröffentlicht: (2024)

Understanding Interfacial Ice Premelting: Structure, Adhesion and Nucleation
von: Baran, Łukasz, et al.
Veröffentlicht: (2024)

Mesoscopic modelling of bio-compatible PLGA polymers with coarse-grained molecular dynamics simulations
von: Bellussi, Francesco Maria, et al.
Veröffentlicht: (2024)

Dielectric permittivity of water confined in stacks of charged lipid layers: extracting profiles from molecular dynamics simulations using a modified Poisson-Boltzmann equation
von: Gardré, Ludovic, et al.
Veröffentlicht: (2025)

Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study
von: Blazquez, S., et al.
Veröffentlicht: (2024)

Pressure dependent structure of neat liquid methanol, CH3OH: molecular dynamics simulations with various united atom type potentials
von: Bakó, Imre, et al.
Veröffentlicht: (2025)

Behavior of water and aqueous LiCl solutions confined in cylindrical silica pores: A wide temperature range molecular dynamics simulation study
von: Gautam, Siddharth, et al.
Veröffentlicht: (2024)

Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation
von: Labat, Maxime, et al.
Veröffentlicht: (2025)

Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water
von: Gravelle, Simon, et al.
Veröffentlicht: (2025)

Fluid flow inside slit-shaped nanopores: the role of surface morphology at the molecular scale
von: Marcelli, Giorgia, et al.
Veröffentlicht: (2024)

Dynamic correlations in a polar fluid: confronting stochastic density functional theory to simulations
von: Varghese, Sleeba, et al.
Veröffentlicht: (2025)

Nonequilibrium Dynamics of the Helix-Coil Transition in Polyalanine
von: Conradi, Maximilian, et al.
Veröffentlicht: (2025)

Effects of quenched disorder on the kinetics and pathways of phase transition in a soft colloidal system
von: Ramesh, Gadha, et al.
Veröffentlicht: (2024)

A single-particle energy-conserving dissipative particle dynamics approach for simulating thermophoresis of nanoparticles in polymer networks
von: Lu, Yu, et al.
Veröffentlicht: (2024)

Theory and modeling of molecular modes in the NMR relaxation of fluids
von: Santos, Thiago J. Pinheiro dos, et al.
Veröffentlicht: (2023)

Response of fluorescent molecular rotors in ternary macromolecular mixtures
von: Chi, Mingshan, et al.
Veröffentlicht: (2026)

A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation
von: Matsubara, Yuya, et al.
Veröffentlicht: (2024)

Chelation of the mercury ions by polyethyleneimine: Atomistic molecular dynamics study
von: Butovych, Halyna, et al.
Veröffentlicht: (2025)

Free energy, rates, and mechanism of transmembrane dimerization in lipid bilayers from dynamically unbiased molecular dynamics simulations
von: Jackel, Emil, et al.
Veröffentlicht: (2024)

Highly coarse-grained polarisable water models for mesoscopic simulations
von: Seaton, Michael A., et al.
Veröffentlicht: (2026)

Mechanical and thermodynamic routes to the liquid-liquid interfacial tension and mixing free energy by molecular dynamics
von: Ogawa, Rei, et al.
Veröffentlicht: (2024)

Coherent X-rays reveal anomalous molecular diffusion and cage effects in crowded protein solutions
von: Girelli, Anita, et al.
Veröffentlicht: (2024)

Martignac: Computational workflows for reproducible, traceable, and composable coarse-grained Martini simulations
von: Bereau, Tristan, et al.
Veröffentlicht: (2024)

A kinetic model to simulate charge flow through an electrochemical half cell
von: Veloza-Diaz, Diego, et al.
Veröffentlicht: (2025)

Solvent Selectivity controls Micro- versus Macro-phase Separation in Multiblock Chains
von: Panagiotopoulos, Athanassios Z.
Veröffentlicht: (2024)

Anisotropy of shear relaxation in primitive chain network simulations for entangled polymers confined between flat walls
von: Masubuchi, Yuichi
Veröffentlicht: (2023)

Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid-vapor coexistence
von: Baran, Lukasz, et al.
Veröffentlicht: (2024)

Impact of surfactant polydispersity on the phase and flow behaviour in water: the case of Sodium Lauryl Ether Sulfate
von: Ferraro, Rosalia, et al.
Veröffentlicht: (2024)

Uncovering the nanoscopic phase behavior of ternary solutions in the presence of electrolytes: from pre-Ouzo to Ouzo region
von: Li, Mingbo, et al.
Veröffentlicht: (2025)

An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid liquid phase separation
von: Surfaro, Furio, et al.
Veröffentlicht: (2024)

Temperature and Solvent Viscosity Tune the Intermediates During the Collapse of a Polymer
von: Majumder, Suman, et al.
Veröffentlicht: (2024)

Thermodynamic modeling using Extended UNIQUAC and COSMO-RS-ES models: Case study of the cesium nitrate - water system over a large range of temperatures
von: Arrad, Mouad, et al.
Veröffentlicht: (2024)

Accurate Thermophysical Properties of Water using Machine-Learned Potentials
von: Hilpert, Tobias, et al.
Veröffentlicht: (2026)

Flexible framework of computing binding free energy using the energy representation theory of solution
von: Okita, Kazuya, et al.
Veröffentlicht: (2024)

Spiralling molecular structures and chiral selectivity in model membranes
von: Fellows, Alexander P., et al.
Veröffentlicht: (2023)