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The two most important aspects of material research using deep learning (DL) or machine learning (ML) are the characteristics of materials data and learning algorithms, where the proper characterization of materials data is essential for generating accurate models. At present, the characterization of materials based on the molecular composition includes some methods based on feature engineering, such as Magpie and One-hot. Although these characterization methods have achieved significant results in materials research, these methods based on feature engineering cannot guarantee the integrity of materials characterization. One possible approach is to learn the materials characterization via neural networks using the chemical knowledge and implicit composition rules shown in large-scale known materials. This article chooses an adversarial method to learn the composition of atoms using the Generative Adversarial Network (GAN), which makes sense for data symmetry. The total loss value of the discriminator on the test set is reduced from 4.1e13 to 0.3194, indicating that the designed GAN network can well capture the combination of atoms in real materials. We then use the trained discriminator weights for material characterization and predict bandgap, formation energy, critical temperature (Tc) of superconductors on the Open Quantum Materials Database (OQMD), Materials Project (MP), and SuperCond datasets. Experiments show that when using the same predictive model, our proposed method performs better than One-hot and Magpie. This article provides an effective method for characterizing materials based on molecular composition in addition to Magpie, One-hot, etc. In addition, the generator learned in this study generates hypothetical materials with the same distribution as known materials, and these hypotheses can be used as a source for new material discovery.

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 effectively extract the characteristic relationships between the atoms of superconductors, and it has high accuracy in predicting the Tc.