13 papers · ranked by Valyu relevance
Zhuande Wang, Chuansheng Yang, Yubo Yuan
In order to solve the large scale linear systems, backward and Jacobi iteration algorithms are employed. The convergence is the most important issue. In this paper, a unified backward iterative matrix is proposed. It shows that some well-known iterative algorithms can be deduced with it. The most important result is…
Srinivasarao Thota, Mohamed M. Awad, P. Shanmugasundaram, Laxmi Rathour
'Laxmi Rathour'] Objective In this paper, we develop a new root-finding algorithm to solve the given non-linear equations. The proposed root-finding algorithm is based on the exponential method. This algorithm is derivative-free and converges fast. Results Several numerical examples are presented to illustrate and…
Srinivasarao Thota, Vivek Kumar Srivastav
Objectives The present paper describes a new algorithm to find a root of non-linear transcendental equations. It is found that Regula-Falsi method always gives guaranteed result but slow convergence. However, Newton-Raphson method does not give guaranteed result but faster than Regula-Falsi method. Therefore, the…
Bilal Khurshid, Shahid Maqsood, Yahya Khurshid, Khawar Naeem + 1 more
This study investigates the no-wait flow shop scheduling problem and proposes a hybrid (HES-IG) algorithm that utilizes makespan as the objective function. To address the complexity of this NP-hard problem, the HES-IG algorithm combines evolution strategies (ES) and iterated greedy (IG) algorithm, as hybridizing…
F. Soleymani, Predrag S. Stanimirović
A method with high convergence rate for finding approximate inverses of nonsingular matrices is suggested and established analytically. An extension of the introduced computational scheme to general square matrices is defined. The extended method could be used for finding the Drazin inverse. The application of the…
Authors not listed
Identifying synthesis routes from knowledge graphs poses challenges beyond retrosynthesis, including path–finding artifacts and data issues. We introduce “SynGPS”, a novel algorithm that overcomes these limitations by identifying viable routes even with common artifacts. SynGPS can resolve nonsensical cycles…
Ireneusz Gościniak, Krzysztof Gdawiec
There is a huge group of algorithms described in the literature that iteratively find solutions of a given equation. Most of them require tuning. The article presents root-finding algorithms that are based on the Newton-Raphson method which iteratively finds the solutions, and require tuning. The modification of the…
Cliff C. Kerr, Salvador Dura-Bernal, Tomasz G. Smolinski, George L. Chadderdon + 2 more
'George L. Chadderdon' 'David P. Wilson' 'Lars Kaderali'] When standard optimization methods fail to find a satisfactory solution for a parameter fitting problem, a tempting recourse is to adjust parameters manually. While tedious, this approach can be surprisingly powerful in terms of achieving optimal or near-optimal…
Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor
We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate system. This algorithm automates the procedure of defining the internal coordinate system, including the handling of linear bending angles, e.g. through the…
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
We propose a new strategy to solve the Tkatchenko-Scheffler Many-Body Dispersion (MBD) model’s equations. Our approach overcomes the original O(N**3) computational complexity that limits its applicability to large molecular systems within thecontext of O(N) Density Functional Theory (DFT). First, in order to generate…
Gengsheng L Zeng, Edward V DiBella
Magnetic resonance imaging (MRI) using under-sampled k-space data is a common method to shorten the imaging time. Iterative Bayesian algorithms are usually used for its image reconstruction. This paper compares an iterative Bayesian image reconstruction method that uses both spatial and temporal constraints and a…
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali + 15 more
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven…
Authors not listed
This paper presents a simplified model of iterative compound optimization in drug/agrochemical discovery. Compounds are represented as binary strings, with project evolution simulated through random bit changes. The model reproduces key statistical features of real projects, including activity distributions and…