Related papers: A spring pair method of finding saddle points usin…
We present a scheme improving the minimum-mode following method for finding first order saddle points by confining the displacements of atoms to the subset of those subject to the largest force. By doing so it is ensured that the…
This work presents a numerical analysis of computing transition states of semilinear elliptic partial differential equations (PDEs) via the index-1 saddle dynamics, or equivalently, the gentlest ascent dynamics. To establish clear…
A computational framework is presented for the sampling of the energy surface of magnetic systems via the systematic identification of first-order saddle points that determine connectivity of metastable states and define the mechanisms of…
We introduce a saddle-point finder that can find the complex saddle points for any analytically continued action. We showcase our saddle-point finder by two examples in the EPRL spin foam model: the single vertex case and the case of…
This paper introduces the Multiple Greedy Quasi-Newton (MGSR1-SP) method, a novel approach to solving strongly-convex-strongly-concave (SCSC) saddle point problems. Our method enhances the approximation of the squared indefinite Hessian…
The properties of higher-index saddle points have been invoked in recent theories of the dynamics of supercooled liquids. Here we examine in detail a mapping of configurations to saddle points using minimization of $|\nabla E|^2$, which has…
A central challenge to using first-order methods for optimizing nonconvex problems is the presence of saddle points. First-order methods often get stuck at saddle points, greatly deteriorating their performance. Typically, to escape from…
We develop a non-empirical scheme to search for the minimum-energy escape paths from the minima of the potential surface to unknown saddle points nearby. A stochastic algorithm is constructed to move the walkers up the surface through the…
Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and high-energy barriers between stable states.…
Generating paired sequences with maximal compatibility from a given set is one of the most important challenges in various applications, including information and communication technologies. However, the number of possible pairings explodes…
For a real valued function, a point is critical if its derivatives are zero, and a critical point is a saddle point if it is not a local extrema. In this paper, we study algorithms to find saddle points of general Morse index. Our approach…
This work shows that applying Gradient Descent (GD) with a fixed step size to minimize a (possibly nonconvex) quadratic function is equivalent to running the Power Method (PM) on the gradients. The connection between GD with a fixed step…
Potential energy surfaces calculated with self-consistent mean-field methods are a very powerful tool, since their solutions are, in theory, global minima of the non-constrained subspace. However, this minimization leads to an incertitude…
This paper introduces a preconditioned method designed to comprehensively address the saddle point system with the aim of improving convergence efficiency. In the preprocessor construction phase, a technical approach for solving the…
Here we present a multiscale method to calculate the saddle point associated with the effective dynamics arising from a stochastic system which couples slow deterministic drift and fast stochastic dynamics. This problem is motivated by the…
We introduce a new stochastic algorithm to locate the index-1 saddle points of a function $V:\mathbb R^d \to \mathbb R$, with $d$ possibly large. This algorithm can be seen as an equivalent of the stochastic gradient descent which is a…
Spatial point process (SPP) models are commonly used to analyze point pattern data in many fields, including presence-only data in ecology. Existing exact Bayesian methods for fitting these models are computationally expensive because they…
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential energy surfaces. However, their stochastic…
People with mobility impairments are often recommended for gait assessment studies to diagnose their condition and to select appropriate physiotherapy to improve their mobility. These studies are often conducted in clinical or lab settings,…
Detecting Earth twins remains challenging because their shallow, long-period transits are difficult to distinguish from background noise. Motivated by the challenge, we developed Segmented-Polynomial-fitting Least Squares (SPLS), a new…