| adapter: | |
| adapter: | |
| _target_: mattergen.adapter.GemNetTAdapter | |
| atom_type_diffusion: mask | |
| denoise_atom_types: true | |
| gemnet: | |
| _target_: mattergen.common.gemnet.gemnet_ctrl.GemNetTCtrl | |
| atom_embedding: | |
| _target_: mattergen.common.gemnet.layers.embedding_block.AtomEmbedding | |
| emb_size: 512 | |
| with_mask_type: true | |
| condition_on_adapt: | |
| - dft_band_gap | |
| 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: | |
| dft_band_gap: | |
| _target_: mattergen.property_embeddings.PropertyEmbedding | |
| conditional_embedding_module: | |
| _target_: mattergen.diffusion.model_utils.NoiseLevelEncoding | |
| d_model: 512 | |
| name: dft_band_gap | |
| scaler: | |
| _target_: mattergen.common.utils.data_utils.StandardScalerTorch | |
| unconditional_embedding_module: | |
| _target_: mattergen.property_embeddings.EmbeddingVector | |
| hidden_dim: 512 | |
| full_finetuning: true | |
| load_epoch: last | |
| model_path: checkpoints/mattergen_base | |
| data_module: | |
| _recursive_: true | |
| _target_: mattergen.common.data.datamodule.CrystDataModule | |
| average_density: 0.05771451654022283 | |
| batch_size: | |
| train: 64 | |
| val: 64 | |
| dataset_transforms: | |
| - _partial_: true | |
| _target_: mattergen.common.data.dataset_transform.filter_sparse_properties | |
| max_epochs: 2200 | |
| num_workers: | |
| train: 0 | |
| val: 0 | |
| properties: | |
| - dft_band_gap | |
| 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 | |
| dataset_transforms: | |
| - _partial_: true | |
| _target_: mattergen.common.data.dataset_transform.filter_sparse_properties | |
| properties: | |
| - dft_band_gap | |
| 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 | |
| dataset_transforms: | |
| - _partial_: true | |
| _target_: mattergen.common.data.dataset_transform.filter_sparse_properties | |
| properties: | |
| - dft_band_gap | |
| 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.adapter.GemNetTAdapter | |
| atom_type_diffusion: mask | |
| denoise_atom_types: true | |
| gemnet: | |
| _target_: mattergen.common.gemnet.gemnet_ctrl.GemNetTCtrl | |
| atom_embedding: | |
| _target_: mattergen.common.gemnet.layers.embedding_block.AtomEmbedding | |
| emb_size: 512 | |
| with_mask_type: true | |
| condition_on_adapt: | |
| - dft_band_gap | |
| 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: | |
| dft_band_gap: | |
| _target_: mattergen.property_embeddings.PropertyEmbedding | |
| conditional_embedding_module: | |
| _target_: mattergen.diffusion.model_utils.NoiseLevelEncoding | |
| d_model: 512 | |
| name: dft_band_gap | |
| scaler: | |
| _target_: mattergen.common.utils.data_utils.StandardScalerTorch | |
| unconditional_embedding_module: | |
| _target_: mattergen.property_embeddings.EmbeddingVector | |
| hidden_dim: 512 | |
| 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: 5.0e-06 | |
| 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 | |
| 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_finetune | |
| project: crystal-generation | |
| settings: | |
| _save_requirements: false | |
| _target_: wandb.Settings | |
| start_method: fork | |
| max_epochs: 200 | |
| num_nodes: 1 | |
| precision: 32 | |
| strategy: | |
| _target_: pytorch_lightning.strategies.ddp.DDPStrategy | |
| find_unused_parameters: true | |