| auto_resume: true |
| checkpoint_path: null |
| data_module: |
| _recursive_: true |
| _target_: mattergen.common.data.datamodule.CrystDataModule |
| average_density: 0.05771451654022283 |
| batch_size: |
| train: 32 |
| val: 32 |
| max_epochs: 2200 |
| num_workers: |
| train: 0 |
| val: 0 |
| properties: |
| - dft_bulk_modulus |
| - dft_band_gap |
| - dft_mag_density |
| - ml_bulk_modulus |
| - hhi_score |
| - space_group |
| - energy_above_hull |
| root_dir: datasets/cache/alex_mp_20/ |
| train_dataset: |
| _target_: mattergen.common.data.dataset.CrystalDataset.from_cache_path |
| cache_path: datasets/cache/alex_mp_20/train |
| properties: |
| - dft_bulk_modulus |
| - dft_band_gap |
| - dft_mag_density |
| - ml_bulk_modulus |
| - hhi_score |
| - space_group |
| - energy_above_hull |
| transforms: |
| - _partial_: true |
| _target_: mattergen.common.data.transform.symmetrize_lattice |
| - _partial_: true |
| _target_: mattergen.common.data.transform.set_chemical_system_string |
| transforms: |
| - _partial_: true |
| _target_: mattergen.common.data.transform.symmetrize_lattice |
| - _partial_: true |
| _target_: mattergen.common.data.transform.set_chemical_system_string |
| val_dataset: |
| _target_: mattergen.common.data.dataset.CrystalDataset.from_cache_path |
| cache_path: datasets/cache/alex_mp_20/val |
| properties: |
| - dft_bulk_modulus |
| - dft_band_gap |
| - dft_mag_density |
| - ml_bulk_modulus |
| - hhi_score |
| - space_group |
| - energy_above_hull |
| transforms: |
| - _partial_: true |
| _target_: mattergen.common.data.transform.symmetrize_lattice |
| - _partial_: true |
| _target_: mattergen.common.data.transform.set_chemical_system_string |
| lightning_module: |
| _target_: mattergen.diffusion.lightning_module.DiffusionLightningModule |
| diffusion_module: |
| _target_: mattergen.diffusion.diffusion_module.DiffusionModule |
| corruption: |
| _target_: mattergen.diffusion.corruption.multi_corruption.MultiCorruption |
| discrete_corruptions: |
| atomic_numbers: |
| _target_: mattergen.diffusion.corruption.d3pm_corruption.D3PMCorruption |
| d3pm: |
| _target_: mattergen.diffusion.d3pm.d3pm.MaskDiffusion |
| dim: 101 |
| schedule: |
| _target_: mattergen.diffusion.d3pm.d3pm.create_discrete_diffusion_schedule |
| kind: standard |
| num_steps: 1000 |
| offset: 1 |
| sdes: |
| cell: |
| _target_: mattergen.common.diffusion.corruption.LatticeVPSDE.from_vpsde_config |
| vpsde_config: |
| beta_max: 20 |
| beta_min: 0.1 |
| limit_density: 0.05771451654022283 |
| limit_var_scaling_constant: 0.25 |
| pos: |
| _target_: mattergen.common.diffusion.corruption.NumAtomsVarianceAdjustedWrappedVESDE |
| limit_info_key: num_atoms |
| sigma_max: 5.0 |
| wrapping_boundary: 1.0 |
| loss_fn: |
| _target_: mattergen.common.loss.MaterialsLoss |
| d3pm_hybrid_lambda: 0.01 |
| include_atomic_numbers: true |
| include_cell: true |
| include_pos: true |
| reduce: sum |
| weights: |
| atomic_numbers: 1.0 |
| cell: 1.0 |
| pos: 0.1 |
| model: |
| _target_: mattergen.denoiser.GemNetTDenoiser |
| atom_type_diffusion: mask |
| denoise_atom_types: true |
| gemnet: |
| _target_: mattergen.common.gemnet.gemnet.GemNetT |
| atom_embedding: |
| _target_: mattergen.common.gemnet.layers.embedding_block.AtomEmbedding |
| emb_size: 512 |
| with_mask_type: true |
| cutoff: 7.0 |
| emb_size_atom: 512 |
| emb_size_edge: 512 |
| latent_dim: 512 |
| max_cell_images_per_dim: 5 |
| max_neighbors: 50 |
| num_blocks: 4 |
| num_targets: 1 |
| otf_graph: true |
| regress_stress: true |
| scale_file: /scratch/amlt_code/mattergen/common/gemnet/gemnet-dT.json |
| hidden_dim: 512 |
| property_embeddings: {} |
| property_embeddings_adapt: {} |
| pre_corruption_fn: |
| _target_: mattergen.property_embeddings.SetEmbeddingType |
| dropout_fields_iid: false |
| p_unconditional: 0.2 |
| optimizer_partial: |
| _partial_: true |
| _target_: torch.optim.Adam |
| lr: 0.0001 |
| scheduler_partials: |
| - frequency: 1 |
| interval: epoch |
| monitor: loss_train |
| scheduler: |
| _partial_: true |
| _target_: torch.optim.lr_scheduler.ReduceLROnPlateau |
| factor: 0.6 |
| min_lr: 1.0e-06 |
| patience: 100 |
| verbose: true |
| strict: true |
| load_original: false |
| params: {} |
| train: true |
| trainer: |
| _target_: pytorch_lightning.Trainer |
| accelerator: gpu |
| accumulate_grad_batches: 1 |
| callbacks: |
| - _target_: pytorch_lightning.callbacks.LearningRateMonitor |
| log_momentum: false |
| logging_interval: step |
| - _target_: pytorch_lightning.callbacks.ModelCheckpoint |
| every_n_epochs: 1 |
| filename: '{epoch}-{loss_val:.2f}' |
| mode: min |
| monitor: loss_val |
| save_last: true |
| save_top_k: 1 |
| verbose: false |
| - _target_: pytorch_lightning.callbacks.TQDMProgressBar |
| refresh_rate: 50 |
| - _target_: mattergen.common.data.callback.SetPropertyScalers |
| check_val_every_n_epoch: 5 |
| devices: 8 |
| gradient_clip_algorithm: value |
| gradient_clip_val: 0.5 |
| logger: |
| _target_: pytorch_lightning.loggers.WandbLogger |
| job_type: train |
| project: crystal-generation |
| settings: |
| _save_requirements: false |
| _target_: wandb.Settings |
| start_method: fork |
| max_epochs: 2200 |
| num_nodes: 2 |
| precision: 32 |
| strategy: |
| _target_: pytorch_lightning.strategies.ddp.DDPStrategy |
| find_unused_parameters: true |
|
|
