Generative Inverse Design of Cold Metals for Low-Power Electronics

Cold metals are a class of metals with an intrinsic energy gap located close to the Fermi level, which enables cold-carrier injection for steep-slope transistors and is therefore promising for low-power electronic applications. High-throughput screening has revealed 252 three-dimensional (3D) cold metals in the Materials Project database, but database searches are inherently limited to known compounds. Here we present an inverse-design workflow that generates 3D cold metals using MatterGPT, a conditional autoregressive Transformer trained on SLICES, an invertible and symmetry-invariant crystal string representation. We curate a training set of 26,309 metallic structures labeled with energy above hull and a unified band-edge distance descriptor that merges p-type and n-type cold-metal characteristics to address severe label imbalance. Property-conditioned generation targeting thermodynamic stability and 50-500 meV band-edge distances produces 148,506 unique candidates; 92.1% are successfully reconstructed to 3D structures and down-selected by symmetry, uniqueness and novelty filters, followed by high-throughput DFT validation. We identify 257 cold metals verified as novel with respect to the Materials Project database, with gaps around the Fermi level spanning 50-500 meV. First-principles phonon, electronic-structure, and work-function calculations for representative candidates confirm dynamical stability and contact-relevant work functions. Our results demonstrate that SLICES-enabled generative transformers can expand the chemical space of cold metals beyond high-throughput screening, providing a route to low-power electronic materials discovery.

Complex Principle Kurtosis Analysis

Independent component analysis (ICA) is a fundamental problem in the field of signal processing, and numerous algorithms have been developed to address this issue. The core principle of these algorithms is to find a transformation matrix that maximizes the non-Gaussianity of the separated signals. Most algorithms typically assume that the source signals are mutually independent (orthogonal to each other), thereby imposing an orthogonal constraint on the transformation matrix. However, this assumption is not always valid in practical scenarios, where the orthogonal constraint can lead to inaccurate results. Recently, tensor-based algorithms have attracted much attention due to their ability to reduce computational complexity and enhance separation performance. In these algorithms, ICA is reformulated as an eigenpair problem of a statistical tensor. Importantly, the eigenpairs of a tensor are not inherently orthogonal, making tensor-based algorithms more suitable for nonorthogonal cases. Despite this advantage, finding exact solutions to the tensor's eigenpair problem remains a challenging task. In this paper, we introduce a non-zero volume constraint and a Riemannian gradient-based algorithm to solve the tensor's eigenpair problem. The proposed algorithm can find exact solutions under nonorthogonal conditions, making it more effective for separating nonorthogonal sources. Additionally, existing tensor-based algorithms typically rely on third-order statistics and are limited to real-valued data. To overcome this limitation, we extend tensor-based algorithms to the complex domain by constructing a fourth-order statistical tensor. Experiments conducted on both synthetic and real-world datasets demonstrate the effectiveness of the proposed algorithm.