Prediction of Organic Molecular Eutectic Structure

[loldeng]

Hello author, may I ask if GAN can be used to predict the eutectic structures of two organic compounds, such as CL20 and BTF? Currently, the eutectic structures of these two compounds have not been prepared yet. Is this project feasible? We look forward to your reply.

[Bin-Cao]

Our model is trained on a crystal database and is designed to generate crystals rather than organic compounds. While generative frameworks can be used to predict eutectic structures by utilizing an appropriate structure embedding to establish a generative model.

[loldeng]

Thank you for your reply. Mr. Cao, currently my supervisor has asked me to modify the generative model in an article: Composite Conditioned Crystal GAN, which is applied to the generation of Mg-Mn-O ternary materials. To conduct eutectic prediction of CL20/BTF, it is difficult to determine whether this model is not suitable for eutectic prediction, as the difficulty lies in extracting the features of the two organic crystals. Finally, Mr. Cao, may I ask if there is currently a similar generative model (open-source) available for predicting eutectic structures. Excuse me

[SuthPhy2Ai]

Thank you for your interest in our work. Some research findings related to eutectic formation do not align with the key points of our study. You may find additional insights in this article: https://www.nature.com/articles/s41524-024-01385-5.