GAMaterial-A genetic-algorithm software for material design and discovery.

Genetic algorithms (GAs) are stochastic global search methods inspired by biological evolution. They have been used extensively in chemistry and materials science coupled with theoretical methods, ranging from force-fields to high-throughput first-principles methods. The methodology allows an accurate and automated structural determination for molecules, atomic clusters, nanoparticles, and solid surfaces, fundamental to understanding chemical processes in catalysis and environmental sciences, for instance. In this work, we propose a new genetic algorithm software, GAMaterial, implemented in Python3.x, that performs global searches to elucidate the structures of atomic clusters, doped clusters or materials and atomic clusters on surfaces. For all these applications, it is possible to accelerate the GA search by using machine learning (ML), the ML@GA method, to build subsequent populations. Results for ML@GA applied for the dopant distributions in atomic clusters are presented. The GAMaterial software was applied for the automatic structural search for the Ti6 O12 cluster, doping Al in Si11 (4Al@Si11 ) and Na10 supported on graphene (Na10 @graphene), where DFTB calculations were used to sample the complex search surfaces with reasonably low computational cost. Finally, the global search by GA of the Mo8 C4 cluster was considered, where DFT calculations were made with the deMon2k code, which is interfaced with GAMaterial.

Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters.

In this work, we explore the possibility of using computationally inexpensive electronic structure methods, such as semiempirical and DFTB calculations, for the search of the global minimum (GM) structure of chemical systems. The basic prerequisite that these inexpensive methods will need to fulfill is that their lowest energy structures can be used as starting point for a subsequent local optimization at a benchmark level that will yield its GM. If this is possible, one could bypass the global optimization at the expensive method, which is currently impossible except for very small molecules. Specifically, we test our methods with clusters of second row elements including systems of several bonding types, such as alkali, metal, and covalent clusters. The results reveal that the DFTB3 method yields reasonable results and is a potential candidate for this type of applications. Even though the DFTB2 approach using standard parameters is proven to yield poor results, we show that a re-parametrization of only its repulsive part is enough to achieve excellent results, even when applied to larger systems outside the training set.

An adaptive design approach for defects distribution modeling in materials from first-principle calculations.

Designing and understanding the mechanism of non-stoichiometric materials with enhanced properties is challenging, both experimentally and even computationally, due to the large number of chemical spaces and their distributions through the material. In the current work, it is proposed a Machine Learning approach coupled with the Efficient Global Optimization (EGO) method-an Adaptive Design (AD)-to model local defects in materials from first-principle calculations. Our method takes into account the smallest sample set as possible, envisioning the material defect structure relationship with target properties for new insights. As an example, the AD framework allows us to study the stability and the structure of the modified goethite (Fe0.875Al0.125OOH) by considering a proper defect distribution, from first-principle calculations. The chemical space search for the modified goethite was evaluated by starting from different sizes and configurations of the samples as well as different surrogate models (ANN and Gaussian Process; GP), acquisition functions, and descriptors. Our results show that the same local solution of several defect arrangements in Fe0.875Al0.125OOH is found regardless of the initial sample and regression model. This indicates the efficiency of our search method. We also discuss the role of the descriptors in the accelerated global search for defects in material modeling. We conclude that the AD method applied in material defects is a successful approach in automating the search within huge chemical spaces from first-principle calculations by considering small samples. This method can be applied to mechanistic elucidation of non-stoichiometric materials, solid solutions, alloys, and Schottky and Frenkel defects, essential for material design and discovery. Graphical abstract.

A global optimization algorithm inspired in the behavior of selfish herds.

In this paper, a novel swarm optimization algorithm called the Selfish Herd Optimizer (SHO) is proposed for solving global optimization problems. SHO is based on the simulation of the widely observed selfish herd behavior manifested by individuals within a herd of animals subjected to some form of predation risk. In SHO, individuals emulate the predatory interactions between groups of prey and predators by two types of search agents: the members of a selfish herd (the prey) and a pack of hungry predators. Depending on their classification as either a prey or a predator, each individual is conducted by a set of unique evolutionary operators inspired by such prey-predator relationship. These unique traits allow SHO to improve the balance between exploration and exploitation without altering the population size. To illustrate the proficiency and robustness of the proposed method, it is compared to other well-known evolutionary optimization approaches such as Particle Swarm Optimization (PSO), Artificial Bee Colony (ABC), Firefly Algorithm (FA), Differential Evolution (DE), Genetic Algorithms (GA), Crow Search Algorithm (CSA), Dragonfly Algorithm (DA), Moth-flame Optimization Algorithm (MOA) and Sine Cosine Algorithm (SCA). The comparison examines several standard benchmark functions, commonly considered within the literature of evolutionary algorithms. The experimental results show the remarkable performance of our proposed approach against those of the other compared methods, and as such SHO is proven to be an excellent alternative to solve global optimization problems.

Improved calibration of a solid substrate fermentation model

Background: Calibration of dynamic models in biotechnology is challenging. Kinetic models are usually complex and differential equations are highly coupled involving a large number of parameters. In addition, available measurements are scarce and infrequent, and some key variables are often non-measurable. Therefore, effective optimization and statistical analysis methods are crucial to achieve meaningful results. In this research, we apply a metaheuristic scatter search algorithm to calibrate a solid substrate cultivation model. Results: Even though scatter search has shown to be effective for calibrating difficult nonlinear models, we show here that a posteriori analysis can significantly improve the accuracy and reliability of the estimation. Conclusions: Sensibility and correlation analysis helped us detect reliability problems and provided suggestions to improve the design of future experiments.