Atomic Design Transformer (ADT): checkpoints and data for xTB-Validated 3D molecule generation

Model checkpoints, frame/data caches, training logs, and generation/evaluation outputs that reproduce the paper 'Atomic Design Transformer: xTB-Validated 3D Molecule Generation from Scaffolds' (T. Kotani). Code, the XVR evaluation tool, and reproduction scripts (release v1.0): https://github.com/tkotani/ADT . Place these files in the repository's PTBANK/ directory and run tools/setup_data.sh. The method is patent-pending (see PATENTS.md in the repository); code is MIT-licensed.