Groundbreaking Discovery in
Crystal Language
empowering AI to design novel energy materials
A research team led by Lingnan's School of Interdisciplinary Studies Assistant Professor Hang XIAO recently devised a “crystal language” that enables artificial intelligence (AI) to create new materials with desired properties. This groundbreaking discovery holds the potential for creating the next revolutionary semiconductor material that makes solar energy abundant and affordable, and opens possibilities for the development of novel superconductors that effortlessly transport clean electricity with zero losses. The findings of this breakthrough research have been published in the prestigious academic journal Nature Communications.
Conceptual visualisation of the new crystal language “Simplified line-input crystal-encoding system” (SLICES) encodes the arrangement of atoms in crystals into texts
T
he “crystal language”, created by Prof Xiao and his research team, is called "Simplified line-input crystal-encoding system” (SLICES). This technology can encode the arrangement of atoms in crystals into texts, much like musical notes capturing melodies. An example is the crystal structure of diamond, both the composition and connectivity of the diamond structure can be obtained by parsing the SLICES string. This new method, in comparison with the conventional "Crystal Diffusion Variational Autoencoder" (CDVAE) adopted by the scientific community, significantly enhances the accuracy of crystal structure decoding. The research team conducted experiments on SLICES, decoding over 40,000 different crystal structures, and the results revealed an outstanding accuracy of over 94%. Prof Xiao points out that SLICES can precisely decode the actual structure of crystals from their SLICES texts, indicating its great potential to become a standard tool for the development of new AI driven materials.
13