AlphaMat: A Material Informatics Hub Connecting Data, Features, Models and Applications (2303.11651v1)

Abstract: The development of modern civil industry, energy and information technology is inseparable from the rapid explorations of new materials, which are hampered by months to years of painstaking attempts, resulting in only a small fraction of materials being determined in a vast chemical space. AI-based methods are promising to address this gap, but face many challenges such as data scarcity and inaccurate material descriptor coding. Here, we develop an AI platform, AlphaMat, that connects materials and applications. AlphaMat is not limited by the data scale (from 101 to 106) and can design structural and component descriptors that are effective for docking with various AI models. With prediction time of milliseconds and high accuracy, AlphaMat exhibits strong powers to model at least 12 common attributes (formation energy, band gap, ionic conductivity, magnetism, phonon property, bulk modulus, dielectric constant, adsorption energy, etc.), resulting in an unexplored material database with over 117,000 entries. We further demonstrate the ability of AlphaMat to mine and design materials, which successfully discover thousands of new materials in photonics, batteries, catalysts, and capacitors from the largest inorganic compound databases that cover all elements in periodic table. This work proposes the first material informatics hub that does not require users to have strong programming knowledge to build AI models to design materials. Users can either directly retrieve our database or easily build AI models through AlphaMat to discover and design the required materials. AlphaMat can shorten the cycle of database construction and material discovery by at least decades, and its effective use will facilitate the applications of AI technology in material science and lead scientific and technological progress to a new height.