Related papers: User Manual for the Complex Conjugate Gradient Met…

The stabilized biconjugate gradient algorithm BiCGStab recently presented by van der Vorst is applied to the inversion of the lattice fermion operator in the Wilson formulation of lattice Quantum Chromodynamics. Its computational efficiency…

Weighted bipolar argumentation frameworks allow modeling decision problems and online discussions by defining arguments and their relationships. The strength of arguments can be computed based on an initial weight and the strength of…

Combinatorial experiments involve synthesis of sample libraries with lateral composition gradients requiring spatially-resolved characterization of structure and properties. Due to maturation of combinatorial methods and their successful…

Synthesizing realistic tabular data is challenging due to heterogeneous feature types and high dimensionality. We introduce QTabGAN, a hybrid quantum-classical generative adversarial framework for tabular data synthesis. QTabGAN is…

The computation of first and second-order derivatives is a staple in many computing applications, ranging from machine learning to scientific computing. We propose an algorithm to automatically differentiate algorithms written in a subset…

This note describes a Mathematica interface for Fortran code generated by FormCalc. The interfacing code is set up automatically so that only minuscule changes in the driver files are required. The interface makes a function to compute the…

We introduce a framework, which we denote as the augmented estimate sequence, for deriving fast algorithms with provable convergence guarantees. We use this framework to construct a new first-order scheme, the Accelerated Composite Gradient…

A C++ library, named ZKCM, has been developed for the purpose of multiprecision matrix calculations, which is based on the GNU MP and MPFR libraries. It is especially convenient for writing programs involving tensor-product operations,…

\texttt{Mixture-Models} is an open-source Python library for fitting Gaussian Mixture Models (GMM) and their variants, such as Parsimonious GMMs, Mixture of Factor Analyzers, MClust models, Mixture of Student's t distributions, etc. It…

We address the problem of solving a system of linear equations via the Quantum Singular Value Transformation (QSVT). One drawback of the QSVT algorithm is that it requires huge quantum resources if we want to achieve an acceptable accuracy.…

simpcomp is an extension (a so called package) to GAP, the well known system for computational discrete algebra. The package enables the user to compute numerous properties of (abstract) simplicial complexes, provides functions to construct…

This manuscript proposes a probabilistic framework for algorithms that iteratively solve unconstrained linear problems $Bx = b$ with positive definite $B$ for $x$. The goal is to replace the point estimates returned by existing methods with…

Decades accumulation of theory simulations lead to boom in material database, which combined with machine learning methods has been a valuable driver for the data-intensive material discovery, i.e., the fourth research paradigm. However,…

CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…

The Dynamical Graph Grammar (DGG) formalism can describe complex system dynamics with graphs that are mapped into a master equation. An exact stochastic simulation algorithm may be used, but it is slow for large systems. To overcome this…

We present ktrain, a low-code Python library that makes machine learning more accessible and easier to apply. As a wrapper to TensorFlow and many other libraries (e.g., transformers, scikit-learn, stellargraph), it is designed to make…

We propose new linear combinations of compositions of a basic second-order scheme with appropriately chosen coefficients to construct higher order numerical integrators for differential equations. They can be considered as a generalization…

This work presents TorchRadon -- an open source CUDA library which contains a set of differentiable routines for solving computed tomography (CT) reconstruction problems. The library is designed to help researchers working on CT problems to…

In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposed the Truncated Conjugate Gradient (TCG) approach to compute the polarization energy and forces in polarizable molecular simulations. The method consists in…

Due to its optimal complexity, the multigrid (MG) method is one of the most popular approaches for solving large-scale linear systems arising from the discretization of partial differential equations. However, the parallel implementation of…