A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the cost of calculating the adsorption energies by DFT for a large number of reaction intermediates can become prohibitive. Here, we have identified appropriate descriptors and machine learning models that can be used to predict part of these adsorption energies given data on the rest of them. Our investigations also included the case when the species data used to train the predictive model is of different size relative to the species the model tries to predict - an extrapolation in the data space which is typically difficult with regular machine learning models. We have developed a neural network based predictive model that combines an established model with the concepts of a convolutional neural network that, when extrapolating, achieves significant improvement over the previous models.

A fuzzy expert system for earthquake prediction, case study: the Zagros range

A methodology for the development of a fuzzy expert system (FES) with application to earthquake prediction is presented. The idea is to reproduce the performance of a human expert in earthquake prediction. To do this, at the first step, rules provided by the human expert are used to generate a fuzzy rule base. These rules are then fed into an inference engine to produce a fuzzy inference system (FIS) and to infer the results. In this paper, we have used a Sugeno type fuzzy inference system to build the FES. At the next step, the adaptive network-based fuzzy inference system (ANFIS) is used to refine the FES parameters and improve its performance. The proposed framework is then employed to attain the performance of a human expert used to predict earthquakes in the Zagros area based on the idea of coupled earthquakes. While the prediction results are promising in parts of the testing set, the general performance indicates that prediction methodology based on coupled earthquakes needs more investigation and more complicated reasoning procedure to yield satisfactory predictions.