| task_name: train |
| name: '' |
| tags: |
| - qmugs_bin0_qm9_perturbed_fock |
| - kin_plus_xc |
| - graphformer |
| train: true |
| validate: true |
| test: false |
| ckpt_path: null |
| use_original_settings: null |
| weight_ckpt_path: /export/scratch/ialgroup/dft_str25/models/train/runs/110__from_checkpoint_063__str25\qmugs_hierarc_tf/checkpoints/last.ckpt |
| seed: 292311302 |
| data: |
| datamodule: |
| _target_: mldft.ml.data.datamodule.OFDataModule |
| transforms: |
| cached_transforms: |
| name: local_frames_global_symmetric_natrep |
| additional_pre_transforms: |
| - _target_: mldft.ml.data.components.convert_transforms.AddOverlapMatrix |
| basis_info: |
| _target_: mldft.ml.data.components.basis_info.BasisInfo.from_dataset_info_yaml |
| path_to_data_info: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_info.yaml |
| atomic_numbers: |
| - 1 |
| - 6 |
| - 7 |
| - 8 |
| - 9 |
| transforms: |
| - _target_: mldft.ml.data.components.basis_transforms.ToLocalFrames |
| sparse: false |
| - _target_: mldft.ml.data.components.basis_transforms.ToGlobalNatRep |
| orthogonalization: symmetric |
| _target_: mldft.ml.data.components.basis_transforms.MasterTransformation |
| name: local_frames_global_symmetric_natrep |
| use_cached_data: true |
| pre_transforms: |
| - _target_: mldft.ml.data.components.convert_transforms.ToTorch |
| float_dtype: torch.float64 |
| - _target_: mldft.ml.data.components.convert_transforms.ProjectGradient |
| - _target_: mldft.ml.data.components.convert_transforms.AddRadiusEdgeIndex |
| radius: 6.0 |
| - _target_: mldft.ml.data.components.basis_transforms.AddLocalFrames |
| basis_transforms: [] |
| post_transforms: |
| - _target_: mldft.ml.data.components.convert_transforms.ToTorch |
| add_transformation_matrix: false |
| split_file: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/split.pkl |
| data_dir: /export/scratch/ialgroup/dft_data |
| basis_info: |
| _target_: mldft.ml.data.components.basis_info.BasisInfo.from_dataset_info_yaml |
| path_to_data_info: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_info.yaml |
| atomic_numbers: |
| - 1 |
| - 6 |
| - 7 |
| - 8 |
| - 9 |
| batch_size: 128 |
| num_workers: 32 |
| pin_memory: false |
| shuffle_train: true |
| shuffle_val: false |
| shuffle_test: false |
| dataset_kwargs: |
| add_irreps: true |
| cache_in_memory: false |
| energy_key: e_kin_plus_xc |
| gradient_key: grad_kin_plus_xc |
| limit_scf_iterations: |
| - 6 |
| - 7 |
| - 8 |
| - 9 |
| - 10 |
| - 11 |
| - 12 |
| - 13 |
| - 14 |
| - 15 |
| - 16 |
| - 17 |
| - 18 |
| - 19 |
| - 20 |
| - 21 |
| - 22 |
| - 23 |
| - 24 |
| - 25 |
| - 26 |
| - -1 |
| keep_initial_guess: false |
| dataloader_kwargs: |
| follow_batch: |
| - coeffs |
| - atomic_numbers |
| list_keys: null |
| transforms: |
| cached_transforms: |
| name: local_frames_global_symmetric_natrep |
| additional_pre_transforms: |
| - _target_: mldft.ml.data.components.convert_transforms.AddOverlapMatrix |
| basis_info: |
| _target_: mldft.ml.data.components.basis_info.BasisInfo.from_dataset_info_yaml |
| path_to_data_info: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_info.yaml |
| atomic_numbers: |
| - 1 |
| - 6 |
| - 7 |
| - 8 |
| - 9 |
| transforms: |
| - _target_: mldft.ml.data.components.basis_transforms.ToLocalFrames |
| sparse: false |
| - _target_: mldft.ml.data.components.basis_transforms.ToGlobalNatRep |
| orthogonalization: symmetric |
| _target_: mldft.ml.data.components.basis_transforms.MasterTransformation |
| name: local_frames_global_symmetric_natrep |
| use_cached_data: true |
| pre_transforms: |
| - _target_: mldft.ml.data.components.convert_transforms.ToTorch |
| float_dtype: torch.float64 |
| - _target_: mldft.ml.data.components.convert_transforms.ProjectGradient |
| - _target_: mldft.ml.data.components.convert_transforms.AddRadiusEdgeIndex |
| radius: 6.0 |
| - _target_: mldft.ml.data.components.basis_transforms.AddLocalFrames |
| basis_transforms: [] |
| post_transforms: |
| - _target_: mldft.ml.data.components.convert_transforms.ToTorch |
| add_transformation_matrix: false |
| target_key: kin_plus_xc |
| dataset_statistics: |
| _target_: mldft.ml.preprocess.dataset_statistics.DatasetStatistics |
| path: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr |
| natural_reparametrization: |
| orthogonalization: symmetric |
| basis_info: |
| _target_: mldft.ml.data.components.basis_info.BasisInfo.from_dataset_info_yaml |
| path_to_data_info: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_info.yaml |
| atomic_numbers: |
| - 1 |
| - 6 |
| - 7 |
| - 8 |
| - 9 |
| cutoff: 6.0 |
| cutoff_start: 0.0 |
| dataset_name: QMUGSBin0_perturbed_fock |
| model: |
| optimizer: |
| _target_: torch.optim.AdamW |
| _partial_: true |
| lr: 1.0e-05 |
| betas: |
| - 0.95 |
| - 0.99 |
| weight_decay: 1.0e-10 |
| loss_function: |
| _target_: mldft.ml.models.components.loss_function.WeightedLoss |
| energy_loss: |
| weight: 0.1 |
| loss: |
| _target_: mldft.ml.models.components.loss_function.EnergyLoss |
| loss_function: |
| _target_: torch.nn.L1Loss |
| reduction: none |
| sample_weigher: |
| _target_: mldft.ml.models.components.sample_weighers.HasEnergyLabelSampleWeigher |
| gradient_loss: |
| weight: 0.9 |
| loss: |
| _target_: mldft.ml.models.components.loss_function.EnergyGradientLoss |
| loss_function: |
| _target_: torch.nn.L1Loss |
| reduction: none |
| sample_weigher: |
| _target_: mldft.ml.models.components.sample_weighers.HasEnergyLabelSampleWeigher |
| coefficient_loss: |
| weight: 0 |
| loss: |
| _target_: mldft.ml.models.components.loss_function.CoefficientLoss |
| loss_function: |
| _target_: torch.nn.L1Loss |
| reduction: none |
| sample_weigher: null |
| scheduler: |
| _target_: torch.optim.lr_scheduler.CosineAnnealingLR |
| _partial_: true |
| T_max: 30 |
| eta_min: 0 |
| last_epoch: -1 |
| _target_: mldft.ml.models.mldft_module.MLDFTLitModule |
| variational: true |
| target_key: kin_plus_xc |
| compile: false |
| basis_info: |
| _target_: mldft.ml.data.components.basis_info.BasisInfo.from_dataset_info_yaml |
| path_to_data_info: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_info.yaml |
| atomic_numbers: |
| - 1 |
| - 6 |
| - 7 |
| - 8 |
| - 9 |
| metric_interval: 1 |
| logging_mixin_interval: 1000 |
| show_logging_mixins_in_progress_bar: false |
| net: |
| _target_: mldft.ml.models.components.graphformer.Graphformer |
| edge_mlp: |
| _target_: mldft.ml.models.components.mlp.MLP |
| in_channels: 128 |
| hidden_channels: |
| - 768 |
| - 32 |
| activation_layer: |
| _target_: hydra.utils.get_class |
| path: torch.nn.SiLU |
| dropout: 0.0 |
| energy_mlp: |
| _target_: mldft.ml.models.components.graphformer.MLPStack |
| in_channels: 768 |
| hidden_channels: |
| - 768 |
| - 1 |
| activation_layer: |
| _target_: hydra.utils.get_class |
| path: torch.nn.SiLU |
| dropout: 0.0 |
| disable_dropout_last_layer: true |
| disable_activation_last_layer: true |
| disable_norm_last_layer: true |
| mlp_class: |
| _partial_: true |
| _target_: mldft.ml.models.components.mlp.MLP |
| n_mlps: 4 |
| gbf_module: |
| _target_: mldft.ml.models.components.gbf_module.GaussianLayer |
| basis_info: |
| _target_: mldft.ml.data.components.basis_info.BasisInfo.from_dataset_info_yaml |
| path_to_data_info: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_info.yaml |
| atomic_numbers: |
| - 1 |
| - 6 |
| - 7 |
| - 8 |
| - 9 |
| num_gaussians: 128 |
| init_radius_range: |
| - 0 |
| - 3 |
| directed: true |
| normalized: true |
| node_embedding_module: |
| _target_: mldft.ml.models.components.node_embedding.NodeEmbedding.from_basis_info |
| basis_info: |
| _target_: mldft.ml.data.components.basis_info.BasisInfo.from_dataset_info_yaml |
| path_to_data_info: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_info.yaml |
| atomic_numbers: |
| - 1 |
| - 6 |
| - 7 |
| - 8 |
| - 9 |
| out_channels: 768 |
| dst_in_channels: 128 |
| p_hidden_channels: 768 |
| p_num_layers: 3 |
| p_activation: |
| _target_: hydra.utils.get_class |
| path: torch.nn.GELU |
| p_dropout: 0.0 |
| dst_hidden_channels: 768 |
| dst_num_layers: 3 |
| dst_activation: |
| _target_: hydra.utils.get_class |
| path: torch.nn.GELU |
| dst_dropout: 0.0 |
| lambda_co: 10.0 |
| lambda_mul: 0.02 |
| use_per_basis_func_shrink_gate: true |
| cutoff: null |
| gnn_module: |
| _target_: mldft.ml.models.components.g3d_stack.G3DStack |
| g3d_class: |
| _partial_: true |
| _target_: mldft.ml.models.components.g3d_layer_tf.G3DLayerTF |
| in_reps: |
| _target_: tensorframes.reps.Irreps |
| irreps: 513x0+85x1 |
| n_layers: 8 |
| heads: 32 |
| edge_dim: 1 |
| dropout: 0.0 |
| attention_weight_dropout: 0.0 |
| mlp_hidden_dim: null |
| mlp_activation: |
| _target_: hydra.utils.get_class |
| path: torch.nn.GELU |
| norm_layer_class: |
| _target_: torch_geometric.nn.norm.layer_norm.LayerNorm |
| _partial_: true |
| mode: node |
| activation_dropout: 0.0 |
| cutoff: null |
| energy_readout_every: 2 |
| atom_ref_module: |
| _target_: mldft.ml.models.components.atom_ref.AtomRef.from_dataset_statistics |
| dataset_statistics: |
| _target_: mldft.ml.preprocess.dataset_statistics.DatasetStatistics |
| path: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr |
| weigher_key: has_energy_label |
| initial_guess_module: |
| _target_: mldft.ml.models.components.initial_guess_delta_module.InitialGuessDeltaModule |
| input_size: 768 |
| basis_info: |
| _target_: mldft.ml.data.components.basis_info.BasisInfo.from_dataset_info_yaml |
| path_to_data_info: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_info.yaml |
| atomic_numbers: |
| - 1 |
| - 6 |
| - 7 |
| - 8 |
| - 9 |
| dataset_statistics: |
| _target_: mldft.ml.preprocess.dataset_statistics.DatasetStatistics |
| path: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr |
| weigher_key: initial_guess_only |
| activation_function: |
| _target_: hydra.utils.get_class |
| path: torch.nn.GELU |
| hidden_layers: |
| - 768 |
| dropout: 0.0 |
| dimension_wise_rescaling_module: |
| _target_: mldft.ml.models.components.dimension_wise_rescaling.DimensionWiseRescaling.from_dataset_statistics |
| dataset_statistics: |
| _target_: mldft.ml.preprocess.dataset_statistics.DatasetStatistics |
| path: /export/scratch/ialgroup/dft_data/QMUGSBin0_perturbed_fock/dataset_statistics/dataset_statistics_labels_local_frames_global_symmetric_natrep_e_kin_plus_xc.zarr |
| weigher_key: has_energy_label |
| s_coeff: 50 |
| s_grad: 0.05 |
| epsilon: 1.0e-08 |
| callbacks: |
| learning_rate_monitor: |
| _target_: lightning.pytorch.callbacks.LearningRateMonitor |
| model_checkpoint: |
| _target_: mldft.ml.callbacks.checkpoint.ModelCheckpointWithPermissions |
| dirpath: /export/scratch/ialgroup/dft_str25/models/train/runs/214__num_workers-32__qmugs_bin0_perturbed_fock__str25\qmugs_hard_cutoff_hierarc_tf__lr-1e-5__max_epochs-30__from_weight_checkpoint_110/checkpoints |
| filename: epoch_{epoch:03d} |
| monitor: val_loss/total |
| verbose: false |
| save_last: true |
| save_top_k: 1 |
| mode: min |
| auto_insert_metric_name: false |
| save_weights_only: false |
| every_n_train_steps: null |
| train_time_interval: null |
| every_n_epochs: null |
| save_on_train_epoch_end: null |
| model_summary: |
| _target_: mldft.ml.callbacks.SubModelSummary |
| max_depth: -1 |
| path_in_model: net |
| rich_progress_bar: |
| _target_: lightning.pytorch.callbacks.RichProgressBar |
| print_overrides: |
| _target_: mldft.ml.callbacks.PrintOverrides |
| compact: false |
| target_pred_scatters: |
| _target_: mldft.ml.callbacks.image_logging.LogTargetPredScatters |
| with_atom_ref: auto |
| train_timing: |
| _target_: mldft.ml.callbacks.timing.EveryIncreasingInterval |
| initial_interval: 1000 |
| val_timing: |
| _target_: mldft.ml.callbacks.timing.EveryIncreasingInterval |
| initial_interval: 1000 |
| gradient_scatter: |
| _target_: mldft.ml.callbacks.image_logging.LogGradientScatter |
| train_timing: |
| _target_: mldft.ml.callbacks.timing.EveryIncreasingInterval |
| initial_interval: 1000 |
| val_timing: |
| _target_: mldft.ml.callbacks.timing.EveryIncreasingInterval |
| initial_interval: 1000 |
| distance_embeddings: |
| _target_: mldft.ml.callbacks.image_logging.LogDistanceEmbeddings |
| max_distance: 8.0 |
| n_distances: 1000 |
| train_timing: |
| _target_: mldft.ml.callbacks.timing.EveryIncreasingInterval |
| initial_interval: 1000 |
| val_timing: |
| _target_: mldft.ml.callbacks.timing.EveryIncreasingInterval |
| initial_interval: 1000 |
| molecule_mesh_logging: |
| log_initial_guess: true |
| log_gradient: true |
| log_random_basis_functions: false |
| _target_: mldft.ml.callbacks.mesh_logging.LogMolecule |
| train_timing: |
| _target_: mldft.ml.callbacks.timing.EveryIncreasingInterval |
| initial_interval: 1000 |
| val_timing: |
| _target_: mldft.ml.callbacks.timing.EveryIncreasingInterval |
| initial_interval: 1000 |
| custom_scalars: |
| _target_: mldft.ml.callbacks.custom_scalars.AddMetricAndLossCustomScalars |
| interval: 1000 |
| logger: |
| tensorboard: |
| _target_: lightning.pytorch.loggers.tensorboard.TensorBoardLogger |
| save_dir: /export/scratch/ialgroup/dft_str25/models/train/runs/214__num_workers-32__qmugs_bin0_perturbed_fock__str25\qmugs_hard_cutoff_hierarc_tf__lr-1e-5__max_epochs-30__from_weight_checkpoint_110 |
| max_queue: 10000 |
| name: null |
| log_graph: false |
| default_hp_metric: false |
| prefix: '' |
| version: '' |
| trainer: |
| _target_: lightning.pytorch.trainer.Trainer |
| default_root_dir: /export/scratch/ialgroup/dft_str25/models/train/runs/214__num_workers-32__qmugs_bin0_perturbed_fock__str25\qmugs_hard_cutoff_hierarc_tf__lr-1e-5__max_epochs-30__from_weight_checkpoint_110 |
| min_epochs: 1 |
| max_epochs: 30 |
| log_every_n_steps: 200 |
| inference_mode: false |
| accelerator: auto |
| devices: 1 |
| precision: 32 |
| check_val_every_n_epoch: 1 |
| deterministic: false |
| paths: |
| root_dir: /export/home/mickler/sciai-dft |
| data_dir: /export/scratch/ialgroup/dft_data |
| log_dir: /export/scratch/ialgroup/dft_str25/models |
| output_dir: /export/scratch/ialgroup/dft_str25/models/train/runs/214__num_workers-32__qmugs_bin0_perturbed_fock__str25\qmugs_hard_cutoff_hierarc_tf__lr-1e-5__max_epochs-30__from_weight_checkpoint_110 |
| work_dir: /export/home/mickler/sciai-dft |
| extras: |
| ignore_warnings: false |
| enforce_tags: true |
| print_config: true |
| hostname: compgpu11 |
| local: {} |
| git: |
| sha: 58990f9002b6e36eb94f874ccb8dc9a3609236ab |
| branch: main |
| is_dirty: true |
|
|
