Convolutional Neural Networks for Crystal Material Property Prediction Using Hybrid Orbital-Field Matrix and Magpie Descriptors

Computational prediction of crystal materials properties can help to do large-scale in-silicon screening. Recent studies of material informatics have focused on expert design of multi-dimensional interpretable material descriptors/features. However, successes of deep learning such as Convolutional Neural Networks (CNN) in image recognition and speech recognition have demonstrated their automated feature extraction capability to effectively capture the characteristics of the data and achieve superior prediction performance. Here, we propose CNN-OFM-Magpie, a CNN model with OFM (Orbital-field Matrix) and Magpie descriptors to predict the formation energy of 4030 crystal material by exploiting the complementarity of two-dimensional OFM features and Magpie features. Experiments showed that our method achieves better performance than conventional regression algorithms such as support vector machines and Random Forest. It is also better than CNN models using only the OFM features, the Magpie features, or the basic one-hot encodings. This demonstrates the advantages of CNN and feature fusion for materials property prediction. Finally, we visualized the two-dimensional OFM descriptors and analyzed the features extracted by the CNN to obtain greater understanding of the CNN-OFM model

Computational Screening of New Perovskite Materials Using Transfer Learning and Deep Learning

As one of the most studied materials, perovskites exhibit a wealth of superior properties that lead to diverse applications. Computational prediction of novel stable perovskite structures has big potential in the discovery of new materials for solar panels, superconductors, thermal electric, and catalytic materials, etc. By addressing one of the key obstacles of machine learning based materials discovery, the lack of sufficient training data, this paper proposes a transfer learning based approach that exploits the high accuracy of the machine learning model trained with physics-informed structural and elemental descriptors. This gradient boosting regressor model (the transfer learning model) allows us to predict the formation energy with sufficient precision of a large number of materials of which only the structural information is available. The enlarged training set is then used to train a convolutional neural network model (the screening model) with the generic Magpie elemental features with high prediction power. Extensive experiments demonstrate the superior performance of our transfer learning model and screening model compared to the baseline models. We then applied the screening model to filter out promising new perovskite materials out of 21,316 hypothetical perovskite structures with a large portion of them confirmed by existing literature

Convolutional Neural Networks for Crystal Material Property Prediction Using Hybrid Orbital-Field Matrix and Magpie Descriptors

Computational prediction of crystal materials properties can help to do large-scale in-silicon screening. Recent studies of material informatics have focused on expert design of multi-dimensional interpretable material descriptors/features. However, successes of deep learning such as Convolutional Neural Networks (CNN) in image recognition and speech recognition have demonstrated their automated feature extraction capability to effectively capture the characteristics of the data and achieve superior prediction performance. Here, we propose CNN-OFM-Magpie, a CNN model with OFM (Orbital-field Matrix) and Magpie descriptors to predict the formation energy of 4030 crystal material by exploiting the complementarity of two-dimensional OFM features and Magpie features. Experiments showed that our method achieves better performance than conventional regression algorithms such as support vector machines and Random Forest. It is also better than CNN models using only the OFM features, the Magpie features, or the basic one-hot encodings. This demonstrates the advantages of CNN and feature fusion for materials property prediction. Finally, we visualized the two-dimensional OFM descriptors and analyzed the features extracted by the CNN to obtain greater understanding of the CNN-OFM model

Critical Temperature Prediction of Superconductors Based on Atomic Vectors and Deep Learning

In this paper, a hybrid neural network (HNN) that combines a convolutional neural network (CNN) and long short-term memory neural network (LSTM) is proposed to extract the high-level characteristics of materials for critical temperature (Tc) prediction of superconductors. Firstly, by obtaining 73,452 inorganic compounds from the Materials Project (MP) database and building an atomic environment matrix, we obtained a vector representation (atomic vector) of 87 atoms by singular value decomposition (SVD) of the atomic environment matrix. Then, the obtained atom vector was used to implement the coded representation of the superconductors in the order of the atoms in the chemical formula of the superconductor. The experimental results of the HNN model trained with 12,413 superconductors were compared with three benchmark neural network algorithms and multiple machine learning algorithms using two commonly used material characterization methods. The experimental results show that the HNN method proposed in this paper can eectively extract the characteristic relationships between the atoms of superconductors, and it has high accuracy in predicting the Tc

Convolutional Neural Networks for Crystal Material Property Prediction Using Hybrid Orbital-Field Matrix and Magpie Descriptors

Computational prediction of crystal materials properties can help to do large-scale in-silicon screening. Recent studies of material informatics have focused on expert design of multi-dimensional interpretable material descriptors/features. However, successes of deep learning such as Convolutional Neural Networks (CNN) in image recognition and speech recognition have demonstrated their automated feature extraction capability to effectively capture the characteristics of the data and achieve superior prediction performance. Here, we propose CNN-OFM-Magpie, a CNN model with OFM (Orbital-field Matrix) and Magpie descriptors to predict the formation energy of 4030 crystal material by exploiting the complementarity of two-dimensional OFM features and Magpie features. Experiments showed that our method achieves better performance than conventional regression algorithms such as support vector machines and Random Forest. It is also better than CNN models using only the OFM features, the Magpie features, or the basic one-hot encodings. This demonstrates the advantages of CNN and feature fusion for materials property prediction. Finally, we visualized the two-dimensional OFM descriptors and analyzed the features extracted by the CNN to obtain greater understanding of the CNN-OFM model

End-To-End Convolutional Neural Network Model for Gear Fault Diagnosis Based on Sound Signals

Currently gear fault diagnosis is mainly based on vibration signals with a few studies on acoustic signal analysis. However, vibration signal acquisition is limited by its contact measuring while traditional acoustic-based gear fault diagnosis relies heavily on prior knowledge of signal processing techniques and diagnostic expertise. In this paper, a novel deep learning-based gear fault diagnosis method is proposed based on sound signal analysis. By establishing an end-to-end convolutional neural network (CNN), the time and frequency domain signals can be fed into the model as raw signals without feature engineering. Moreover, multi-channel information from different microphones can also be fused by CNN channels without using an extra fusion algorithm. Our experiment results show that our method achieved much better performance on gear fault diagnosis compared with other traditional gear fault diagnosis methods involving feature engineering. A publicly available sound signal dataset for gear fault diagnosis is also released and can be downloaded as instructed in the conclusion section

Computational Screening of New Perovskite Materials Using Transfer Learning and Deep Learning

As one of the most studied materials, perovskites exhibit a wealth of superior properties that lead to diverse applications. Computational prediction of novel stable perovskite structures has big potential in the discovery of new materials for solar panels, superconductors, thermal electric, and catalytic materials, etc. By addressing one of the key obstacles of machine learning based materials discovery, the lack of sufficient training data, this paper proposes a transfer learning based approach that exploits the high accuracy of the machine learning model trained with physics-informed structural and elemental descriptors. This gradient boosting regressor model (the transfer learning model) allows us to predict the formation energy with sufficient precision of a large number of materials of which only the structural information is available. The enlarged training set is then used to train a convolutional neural network model (the screening model) with the generic Magpie elemental features with high prediction power. Extensive experiments demonstrate the superior performance of our transfer learning model and screening model compared to the baseline models. We then applied the screening model to filter out promising new perovskite materials out of 21,316 hypothetical perovskite structures with a large portion of them confirmed by existing literature