Application of variational policy gradient to atomic-scale materials synthesisAtomic-scale materials synthesis via layer deposition techniques present a unique opportunity to control material structures and yield systems that display unique functional properties that cannot be…Siyan Liu, Nikolay Borodinov, Lukas Vlcek et al.·Jun 28, 2020SaveLearn
Deep Orthogonal Decompositions for Convective NowcastingNear-term prediction of the structured spatio-temporal processes driving our climate is of profound importance to the safety and well-being of millions, but the prounced nonlinear convection of these…Daniel J. Tait·Jun 28, 2020SaveLearn
Efficient step-merged quantum imaginary time evolution algorithm for quantum chemistryWe develop a resource efficient step-merged quantum imaginary time evolution approach (smQITE) to solve for the ground state of a Hamiltonian on quantum computers. This heuristic method features a…Niladri Gomes, Feng Zhang, Noah F. Berthusen et al.·Jun 27, 2020SaveLearn
Modeling Fractional Polytropic Gas Spheres Using Artificial Neural NetworkLane-Emden differential equations describe different physical and astrophysical phenomena that include forms of stellar structure, isothermal gas spheres, gas spherical cloud thermal history, and…Mohamed I. Nouh, Yosry A. Azzam, Emad A. -B. Abdel-Salam·Jun 27, 2020SaveLearn
Seeding Method for Ice Nucleation under ShearHydrodynamic flow can have complex and far-reaching consequences on the rate of homogenous nucleation. We present a general formalism for calculating the nucleation rates of simply sheared systems.…Amrita Goswami, Indranil Saha Dalal, Jayant K. Singh·Jun 26, 2020SaveLearn
GINNs: Graph-Informed Neural Networks for Multiscale PhysicsWe introduce the concept of a Graph-Informed Neural Network (GINN), a hybrid approach combining deep learning with probabilistic graphical models (PGMs) that acts as a surrogate for physics-based…Eric J. Hall, Søren Taverniers, Markos A. Katsoulakis et al.·Jun 26, 2020SaveLearn
Efficient Cysteine Conformer Search with Bayesian OptimizationFinding low-energy molecular conformers is challenging due to the high dimensionality of the search space and the computational cost of accurate quantum chemical methods for determining conformer…Lincan Fang, Esko Makkonen, Milica Todorovic et al.·Jun 26, 2020SaveLearn
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methodsWe present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a…Kai Guther, Robert J. Anderson, Nick S. Blunt et al.·Jun 26, 2020SaveLearn
Extension of the INFN Tier-1 on a HPC systemThe INFN Tier-1 located at CNAF in Bologna (Italy) is a center of the WLCG e-Infrastructure, supporting the 4 major LHC collaborations and more than 30 other INFN-related experiments. After multiple…Tommaso Boccali, Stefano Dal Pra, Daniele Spiga et al.·Jun 25, 2020SaveLearn
A Hybrid Fast Multipole Method for Cosmological N-body SimulationsWe investigate a hybrid numerical algorithm aimed at the large-scale cosmological N-body simulation for the on-going and the future high precious sky surveys. It makes use of a truncated Fast…Qiao Wang·Jun 25, 2020SaveLearn
A Multiresolution Mesoscale Approach for Microscale HydrodynamicsA new class of multiscale scheme is presented for micro-hydrodynamic problems based on a dual representation of the fluid observables. The hybrid model is first tested against the classical flow…Andrea Montessori, Adriano Tiribocchi, Marco Lauricella et al.·Jun 25, 2020SaveLearn
Non-autoregressive time-series methods for stable parametric reduced-order modelsAdvection-dominated dynamical systems, characterized by partial differential equations, are found in applications ranging from weather forecasting to engineering design where accuracy and robustness…Romit Maulik, Bethany Lusch, Prasanna Balaprakash·Jun 25, 2020SaveLearn
Enriched Gradient Recovery for Interface Solutions of the Poisson-Boltzmann EquationAccurate calculation of electrostatic potential and gradient on the molecular surface is highly desirable for the continuum and hybrid modeling of large scale deformation of biomolecules in solvent.…George Borleske, Y. C. Zhou·Jun 25, 2020SaveLearn
Particle Shape Influences Settling and Sorting Behavior in Microfluidic DomainsWe present a new numerical model to simulate settling trajectories of discretized individual or a mixture of particles of different geometrical shapes in a quiescent fluid and their flow trajectories…Hakan Başağaoğlu, Sauro Succi, Danielle Wyrick et al.·Jun 25, 2020SaveLearn
Surrogate Models for Rainfall NowcastingNowcasting (or short-term weather forecasting) is particularly important in the case of extreme events as it helps prevent human losses. Many of our activities, however, also depend on the weather.…Naty Citlali Cabrera-Gutiérrez, Hadrien Godé, Jean-Christophe Jouhaud et al.·Jun 25, 2020SaveLearn
Implementing the Independent Reaction Time method in Geant4 for radiation chemistry simulationsThe Independent Reaction Time method is a computationally efficient Monte-Carlo based approach to simulate the evolution of initially heterogeneously distributed reaction-diffusion systems that has…Mathieu Karamitros, Jeremy Brown, Nathanael Lampe et al.·Jun 25, 2020SaveLearn
Experimental validation of a phase-field model to predict coarsening dynamics of lipid domains in multicomponent membranesMembrane phase-separation is a mechanism that biological membranes often use to locally concentrate specific lipid species in order to organize diverse membrane processes. Phase separation has also…Alexander Zhiliakov, Yifei Wang, Annalisa Quaini et al.·Jun 25, 2020SaveLearn
Implementation of the H-φ formulation in COMSOL Multiphysics for simulating the magnetization of bulk superconductors and comparison with the H-formulationThe H-formulation, used abundantly for the simulation of high temperature superconductors, has shown to be a very versatile and easily implementable way of modeling electromagnetic phenomena…Alexandre Arsenault, Frédéric Sirois, Francesco Grilli·Jun 24, 2020SaveLearn
Standardized Non-Intrusive Reduced Order Modeling Using Different Regression Models With Application to Complex Flow ProblemsIn recent years, numerical methods in industrial applications have evolved from a pure predictive tool towards a means for optimization and control. Since standard numerical analysis methods have…Artūrs Bērziņš, Jan Helmig, Fabian Key et al.·Jun 24, 2020SaveLearn
Neural Schr\"odinger Equation:Physical Law as Neural NetworkWe show a new family of neural networks based on the Schr\"odinger equation (SE-NET). In this analogy, the trainable weights of the neural networks correspond to the physical quantities of the…Mitsumasa Nakajima, Kenji Tanaka, Toshikazu Hashimoto·Jun 24, 2020SaveLearn
Multiscale Simulations of Complex Systems by Learning their Effective DynamicsPredictive simulations of complex systems are essential for applications ranging from weather forecasting to drug design. The veracity of these predictions hinges on their capacity to capture the…Pantelis R. Vlachas, Georgios Arampatzis, Caroline Uhler et al.·Jun 24, 2020SaveLearn
An Accurate and Transferable Machine Learning Potential for CarbonWe present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20,…Patrick Rowe, Volker L Deringer, Piero Gasparotto et al.·Jun 24, 2020SaveLearn
A moving-grid approach for fluid-structure interaction problems with hybrid lattice Boltzmann methodIn this paper, we propose a hybrid lattice Boltzmann method (HLBM) for solving fluid-structure interaction problems. The proposed numerical approach is applied to model the flow induced by a…Giovanni Di Ilio, Daniele Chiappini, Stefano Ubertini et al.·Jun 24, 2020SaveLearn
Simultaneous compression and opacity data from time-series radiography with a Lagrangian markerTime-resolved radiography can be used to obtain absolute shock Hugoniot states by simultaneously measuring at least two mechanical parameters of the shock, and this technique is particularly suitable…Damian C. Swift, Andrea L. Kritcher, James A. Hawreliak et al.·Jun 23, 2020SaveLearn
On quantifying the topological charge in micromagnetics using a lattice-based approachAn implementation of a lattice-based approach for computing the topological skyrmion charge is provided for the open source micromagnetics code MuMax3. Its accuracy with respect to an existing method…Joo-Von Kim, Jeroen Mulkers·Jun 23, 2020SaveLearn