Theoretical and Computational Chemistry

Deep Learning Enabled Inorganic Material Generator



Recent years have witnessed utilization of modern machine learning approaches for predicting properties of material using available datasets. However, to identify potential candidates for material discovery, one has to systematically scan through a large chemical space and subsequently calculate the properties of all such samples. On the other hand, generative methods are capable of efficiently sampling the chemical space and can generate molecules/materials with desired properties. In this study, we report a deep learning based inorganic material generator (DING) framework consisting of a generator module and a predictor module. The generator module is developed based upon conditional variational autoencoders (CVAE) and the predictor module consists of three deep neural networks trained for predicting enthalpy of formation, volume per atom and energy per atom chosen to demonstrate the proposed method. The predictor and generator modules have been developed using a one hot key representation of the material composition. A series of tests were done to examine the robustness of the predictor models, to demonstrate the continuity of the latent material space, and its ability to generate materials exhibiting target property values. The DING architecture proposed in this paper can be extended to other properties based on which the chemical space can be efficiently explored for interesting materials/molecules.


Thumbnail image of DING_submitted_may15.pdf