README.md

This the official implementation of the DiffAlign model as seen in Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models

Installation

conda activate diffalign-10
pip install -e .

Obtaining processed data and checkpoints

The processed data can be downloaded from this link. The checkpoint for our best model (aligned with absorbing transition) can be found here.

Training the model

To train our best model, run the following command:

python scripts/train.py +experiment=align_absorbing

Generating samples

python scripts/sample.py \
    +experiment=align_absorbing \
    general.wandb.mode=offline \
    general.wandb.run_id=YOUR_RUN_ID \
    general.wandb.checkpoint_epochs=[720] \
    test.n_conditions=5000 \
    test.n_samples_per_condition=100 \
    diffusion.diffusion_steps_eval=100 \
    hydra.run.dir=../experiments/YOUR_EXPERIMENT_NAME/

Evaluating samples

python scripts/evaluate.py \
    +experiment=align_absorbing \
    general.wandb.mode=offline \
    general.wandb.run_id=YOUR_RUN_ID \
    general.wandb.checkpoint_epochs=[720] \
    test.n_conditions=5000 \
    test.n_samples_per_condition=100 \
    diffusion.diffusion_steps_eval=100 \
    hydra.run.dir=../experiments/YOUR_EXPERIMENT_NAME/

Code structure

DiffAlign/
    diffalign/
        __init__.py             # Public API: DiffAlignModel, predict_precursors
        constants.py            # Centralized constants (MAX_ATOMS_RXN, BOND_TYPES, etc.)
        inference.py            # Core inference pipeline (model loading, prediction)
        model.py                # Syntheseus adapter (DiffAlignModel)
        diffusion/
            diffusion_abstract.py   # Base diffusion model class
            diffusion_rxn.py        # Reaction-specific diffusion (training, eval, scoring)
            elbo.py                 # ELBO computation mixin
            sampling.py             # Sampling mixin
            noise_schedule.py       # Noise schedule / transition matrices
        datasets/
            supernode_dataset.py    # USPTO-50k reaction dataset with supernodes
        neuralnet/
            transformer_model_with_y.py  # Graph transformer architectures
            layers.py                    # Transformer layers
            extra_features.py            # Extra graph features
        utils/
            graph.py              # Graph utilities, dense conversion, masking
            graph_builder.py      # Shared reaction graph construction
            placeholder.py        # PlaceHolder data class
            mol.py                # Molecule/reaction SMILES utilities
            setup.py              # Model & dataset setup, wandb integration
    scripts/
        train.py        # Training entry point
        sample.py       # Sampling entry point
        evaluate.py     # Evaluation entry point
    api/
        predict.py      # Web API (thin re-export from diffalign.inference)
    configs/
        experiment/     # Experiment configs (align_absorbing.yaml, align_marginal.yaml)
    tests/
        test_smoke.py           # Import and config smoke tests
        test_graph_builder.py   # Graph builder regression tests

Citation

@inproceedings{
laabid2025equivariant,
title={Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models},
author={Najwa Laabid and Severi Rissanen and Markus Heinonen and Arno Solin and Vikas Garg},
booktitle={The Thirteenth International Conference on Learning Representations},
year={2025},
url={https://openreview.net/forum?id=onIro14tHv}
}