HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks

Computational chemistry has become an important tool to predict and understand molecular properties and reactions. Even though recent years have seen a significant growth in new algorithms and computational methods that speed up quantum chemical calculations, the bottleneck for trajectory-based methods to study photoinduced processes is still the huge number of electronic structure calculations. In this work, we present an innovative solution, in which the amount of electronic structure calculations is drastically reduced, by employing machine learning algorithms and methods borrowed from the realm of artificial intelligence. However, applying these algorithms effectively requires finding optimal hyperparameters, which remains a challenge itself. Here we present an automated user-friendly framework, HOAX, to perform the hyperparameter optimization for neural networks, which bypasses the need for a lengthy manual process. The neural network generated potential energy surfaces (PESs) reduces the computational costs compared to the ab initio-based PESs. We perform a comparative investigation on the performance of different hyperparameter optimiziation algorithms, namely grid search, simulated annealing, genetic algorithm, and bayesian optimizer in finding the optimal hyperparameters necessary for constructing the well-performing neural network in order to fit the PESs of small organic molecules. Our results show that this automated toolkit not only facilitate a straightforward way to perform the hyperparameter optimization but also the resulting neural networks-based generated PESs are in reasonable agreement with the ab initio-based PESs.Comment: 18 page

Optimization of Evolutionary Neural Networks Using Hybrid Learning Algorithms

Evolutionary artificial neural networks (EANNs) refer to a special class of artificial neural networks (ANNs) in which evolution is another fundamental form of adaptation in addition to learning. Evolutionary algorithms are used to adapt the connection weights, network architecture and learning algorithms according to the problem environment. Even though evolutionary algorithms are well known as efficient global search algorithms, very often they miss the best local solutions in the complex solution space. In this paper, we propose a hybrid meta-heuristic learning approach combining evolutionary learning and local search methods (using 1st and 2nd order error information) to improve the learning and faster convergence obtained using a direct evolutionary approach. The proposed technique is tested on three different chaotic time series and the test results are compared with some popular neuro-fuzzy systems and a recently developed cutting angle method of global optimization. Empirical results reveal that the proposed technique is efficient in spite of the computational complexity