Predicting Young's Modulus of Glasses with Sparse Datasets using Machine Learning

Machine learning (ML) methods are becoming popular tools for the prediction and design of novel materials. In particular, neural network (NN) is a promising ML method, which can be used to identify hidden trends in the data. However, these methods rely on large datasets and often exhibit overfitting when used with sparse dataset. Further, assessing the uncertainty in predictions for a new dataset or an extrapolation of the present dataset is challenging. Herein, using Gaussian process regression (GPR), we predict Young's modulus for silicate glasses having sparse dataset. We show that GPR significantly outperforms NN for sparse dataset, while ensuring no overfitting. Further, thanks to the nonparametric nature, GPR provides quantitative bounds for the reliability of predictions while extrapolating. Overall, GPR presents an advanced ML methodology for accelerating the development of novel functional materials such as glasses.Comment: 17 pages, 5 figure

Stepping ahead based hybridization of meta - heuristic model for solving global optimization problems

Intelligent optimization algorithms based on swarm principles have been widely researched in recent times. The Firefly Algorithm (FA) is an intelligent swarm algorithm for global optimization problems. In literature, FA has been seen as one of the efficient and robust optimization algorithm. However, the solution search space used in FA is insufficient, and the strategy for generating candidate solutions results in good exploration ability but poor exploitation performance. Although, there are a lot of modifications and hybridizations of FA with other optimizing algorithms, there is still a room for improvement. Therefore, in this paper, we first propose modification of FA by introducing a stepping ahead parameter. Second, we design a hybrid of modified FA with Covariance Matrix Adaptation Evolution Strategy (CMAES) to improve the exploitation while containing good exploration. Traditionally, hybridization meant to combine two algorithms together in terms of structure only, and preference was not taken into account. To solve this issue, preference in terms of user and problem (time complexity) is taken where CMAES is used within FA's loop to avoid extra computation time. This way, the structure of algorithm together with the strength of the individual solution are used. In this paper, FA is modified first and later combined with CMAES to solve selected global optimization benchmark problems. The effectiveness of the new hybridization is shown with the performance analysis

Modified Neuron-Synapse level problem decomposition method for Cooperative Coevolution of Feedforward Networks for Time Series Prediction

Complex problems have been solved efficiently through decomposition of a particular problem using problem decompositions. Even combination of different distinct problem decomposition methods has shown good results in time series prediction. The application of different problem decomposition methods at different stages of a network can share its strengths to solve the problem in hand better. Hybrid versions of two distinct problem decomposition methods has showed promising results in past. In this paper, a modified version of latterly introduced Neuron-Synapse level problem decomposition is proposed using feedforward neural networks for time series prediction. The results shows that the proposed modified model has got better results in more datasets when compared to its previous version. The results are better in some cases for proposed method in comparison to several other methods from the literature

Looking Through Glass: Knowledge Discovery from Materials Science Literature using Natural Language Processing

Most of the knowledge in materials science literature is in the form of unstructured data such as text and images. Here, we present a framework employing natural language processing, which automates text and image comprehension and precision knowledge extraction from inorganic glasses' literature. The abstracts are automatically categorized using latent Dirichlet allocation (LDA), providing a way to classify and search semantically linked publications. Similarly, a comprehensive summary of images and plots are presented using the 'Caption Cluster Plot' (CCP), which provides direct access to the images buried in the papers. Finally, we combine the LDA and CCP with the chemical elements occurring in the manuscript to present an 'Elemental map', a topical and image-wise distribution of chemical elements in the literature. Overall, the framework presented here can be a generic and powerful tool to extract and disseminate material-specific information on composition-structure-processing-property dataspaces, allowing insights into fundamental problems relevant to the materials science community and accelerated materials discovery.Comment: 17 pages, 5 figure

Addressing a single NV−^{-} spin with a macroscopic dielectric microwave cavity

We present a technique for addressing single NV$^{-}$ center spins in diamond over macroscopic distances using a tunable dielectric microwave cavity. We demonstrate optically detected magnetic resonance (ODMR) for a single NV$^{-}$ center in a nanodiamond (ND) located directly under the macroscopic microwave cavity. By moving the cavity relative to the ND, we record the ODMR signal as a function of position, mapping out the distribution of the cavity magnetic field along one axis. In addition, we argue that our system could be used to determine the orientation of the NV$^{-}$ major axis in a straightforward manner