A New Method for Locating the Global Optimum: Application of the Cutting Angle Method to Molecular Structure Prediction
Kieran F. Lim, Gleb Beliakov, Lynn Batten · Lecture notes in computer science · 2003
Many problems in chemistry depend on the ability to identify the global minimum or maximum of a function. Examples include applications in chemometrics, optimization of reaction or operating conditions, and non-linear least-squares analysis. This paper presents the results of the application of a new method of deterministic global optimization, called the cutting angle method (CAM), as applied to the prediction of molecular geometries. CAM is shown to be competitive with other global optimization techniques for several benchmark molecular conformation problem. CAM is a general method that can also be applied to other computational problems involving global minima, global maxima or finding the roots of nonlinear equations. These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.