{
  "isomorphic_matrix": [
    {
      "ai": "GNN/MPNN",
      "chem": "Valence Graphs / Fukui",
      "tools": "Chemprop RDKit QM9"
    },
    {
      "ai": "SE(3) Equivariant Diffusion",
      "chem": "3D Conformers / Stereochemistry",
      "tools": "DiffDock RFdiffusion"
    },
    {
      "ai": "Transformer Cross-Attention",
      "chem": "Single-Step Retrosynthesis",
      "tools": "Molecular Transformer USPTO-50k"
    },
    {
      "ai": "EBM/QUBO",
      "chem": "PES / Eyring Barriers",
      "tools": "CREST/xTB ORCA"
    },
    {
      "ai": "RL/MCTS",
      "chem": "Multi-Step Synthesis Trees",
      "tools": "AiZynthFinder PaRoutes"
    }
  ]
}