Our research pioneers 2D π-conjugated metal borides, focusing on scandium-doped boron carbon nitride (ScCN₃B₆) and emerging kagome borides, for applications in biosensing, catalysis, and topological electronics. Our recently accepted Physical Review materials manuscript (2025) introduces ScCN₃B₆, a planar hyper-coordinate boride with π-conjugated B₆ rings stabilized by CN₃ triangles, exhibiting metallic properties and a flat band from Sc dz2 orbitals. This breakthrough establishes ScCN₃B₆ as a promising biomolecule sensor due to its high stability and chemical activity. Building on this, we seek a one-year allocation at NAISS to optimize ScCN₃B₆ variants, design kagome borides with topological and magnetic properties, and accelerate material discovery via machine learning (ML). High-performance computing is essential for density functional theory (DFT), molecular dynamics (MD), and ML workflows to achieve these goals.