Materials discovery acceleration by using conditional generative methodology

With the rapid advancement of AI technologies, generative models have been increasingly employed in the exploration of novel materials. By integrating traditional computational approaches such as density functional theory (DFT) and molecular dynamics (MD), existing generative models — including diffusion models and autoregressive models — have demonstrated remarkable potential in the discovery of novel materials. However, their efficiency in goal-directed materials design remains suboptimal. In this work we developed a highly transferable, efficient and robust conditional generation framework, PODGen, by integrating a general generative model with multiple property prediction models. Based on PODGen, we designed a workflow for the high-throughput crystals conditional generation which is used to search new topological insulators (TIs). Our results show that the success rate of generating TIs using our framework is approximately 5 times higher than that of the unconstrained approach. This demonstrates that conditional generation significantly enhances the efficiency of targeted material discovery. Using this method, we generated tens of thousands of new topological materials and conducted further first-principles calculations on those with promising application potential. Furthermore, we identified promising, synthesizable topological (crystalline) insulators such as CsHgSb, NaLaB12, Bi4Sb2Se3, Be3Ta2Si and Be2W.