Evolutionary Niching in the GAtor Genetic Algorithm for Molecular Crystal Structure


Follow to receive video recommendations   a   A

The goal of molecular crystal structure prediction (CSP) is to find all plausible polymorphs for a given molecule. This requires performing multimodal global optimization over a high dimensional search space. To tackle this challenge, we have developed open-source, and massively parallel genetic algorithm package in Python called GAtor with fitness, selection, crossover, and mutation operators specifically designed for CSP, but GAtor’s modularity allows our framework to be used for other purposes. We use descriptors for structural similarity and Scikit-learn’s Affinity Propagation and K-Means clustering algorithms in a couple of different ways to effect niching and overcome local minimum entrapment.

Editors Note:

I would like to work with open source projects to create a branch of the tree with all of the best videos for your open source project. Please send me an email if you are interested.