9 papers · ranked by Valyu relevance
Kevin L. Keys, Hua Zhou, Kenneth Lange
Proximal distance algorithms combine the classical penalty method of constrained minimization with distance majorization. If f(x) is the loss function, and C is the constraint set in a constrained minimization problem, then the proximal distance principle mandates minimizing the penalized loss…
Sorin-Mihai Grad, Felipe Lara
We introduce and investigate a new generalized convexity notion for functions called prox-convexity. The proximity operator of such a function is single-valued and firmly nonexpansive. We provide examples of (strongly) quasiconvex, weakly convex, and DC (difference of convex) functions that are prox-convex, however…
Stanley Osher, Howard Heaton, Samy Wu Fung
Title: Significance Many objective functions do not admit explicit formulas for their proximal operators. Moreover, these operators often cannot be estimated using exact gradients (e.g., when objectives are accessible via an oracle). In this work, we give a formula for accurately approximating proximal operators using…
Fuchao Wu, Ming Zhang, Guanghui Wang, Zhanyi Hu + 1 more
Line triangulation, a classical geometric problem in computer vision, is to determine the 3D coordinates of a line based on its 2D image projections from more than two views of cameras with known projection matrices. Compared to point features, line segments are more robust to matching errors, occlusions, and image…
Jan Schröder, Yair Censor, Philipp Süss, Karl-Heinz Küfer
Given a family of linear constraints and a linear objective function one can consider whether to apply a Linear Programming (LP) algorithm or use a Linear Superiorization (LinSup) algorithm on this data. In the LP methodology one aims at finding a point that fulfills the constraints and has the minimal value of the…
Authors not listed
We present a fast, asymptotically linear-scaling implementation of the perturbative quadruples energy correction in coupled-cluster theory using local natural orbitals. Our work follows the domain-based local pair natural orbital (DLPNO) approach previously applied to lower levels of excitations in coupled-cluster…
Kevin Robben, Christopher Cheatum
We report a comprehensive study of the efficacy of least-squares fitting of multidimensional spectra to generalized Kubo lineshape models and introduce a novel least-squares fitting metric, termed the Scale Invariant Gradient Norm (SIGN), that enables a highly reliable and versatile algorithm. The precision of…
Qianxiang Ai, Joshua Schrier
In a recent paper in this journal (Chem. Mater. 2022, 34, 2545-2552), Twyman et al. studied the environmental stability of crystals by introducing a greedy heuristic algorithm for determining possible oxidation reactions. We show how the problem can be solved exactly, with less code and comparable computational time by…
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…