| optimizer: |
| _target_: torch.optim.AdamW |
| _partial_: true |
| lr: 7.0e-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 |
| 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 |
| atomic_numbers: |
| - 1 |
| - 6 |
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| loss_log_interval: 50 |
| metric_interval: 50 |
| enable_initial_guess_metrics: false |
| scheduler_interval: epoch |
| logging_mixin_interval: 1000 |
| show_logging_mixins_in_progress_bar: false |
| do_denop_val: false |
| dataset_statistics: null |
| density_optimizer: |
| convergence_tolerance: 0.0001 |
| max_cycle: 1000 |
| reg_epsilon: null |
| reg_gamma: null |
| hard_projection: false |
| eigenvalue_threshold: null |
| quantile_threshold: null |
| orthogonal_projection: true |
| ks_basis: 6-31G(2df,p) |
| apply_reg_mat_to_step: true |
| _target_: mldft.ofdft.optimizer.TorchOptimizer |
| torch_optimizer: |
| _target_: torch.optim.SGD |
| _partial_: true |
| lr: 0.003 |
| momentum: 0.9 |
| denop_settings: |
| initialization: sad |
| guess_path: null |
| normalize_initial_guess: true |
| ks_basis: 6-31G(2df,p) |
| xc_functional: PBE |
| negative_integrated_density_penalty_weight: 0.0 |
| convergence_criterion: last_iter |
| grid_level: 3 |
| grid_prune: nwchem_prune |
| max_xc_memory: 4000 |
| net: |
| radial_embedding_module: |
| basis_info: |
| _target_: mldft.ml.data.components.basis_info.BasisInfo |
| atomic_numbers: |
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| directed: true |
| out_channels: 128 |
| _target_: mldft.ml.models.components.radial_embedding.GaussianEmbedding |
| init_radius_range: |
| - 0 |
| - 3 |
| std_init_radius_range: |
| - 0.1 |
| - 3 |
| normalized: true |
| _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 |
| node_embedding_module: |
| _target_: mldft.ml.models.components.node_embedding.NodeEmbedding.from_basis_info |
| basis_info: |
| _target_: mldft.ml.data.components.basis_info.BasisInfo |
| atomic_numbers: |
| - 1 |
| - 6 |
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| 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: 6.0 |
| cutoff_start: 0.0 |
| 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: 6.0 |
| cutoff_start: 0.0 |
| energy_readout_every: 2 |
| atom_ref_module: |
| _target_: mldft.ml.models.components.atom_ref.AtomRef |
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| - 1.637647073948756e-05 |
| - 3.113971615675837e-05 |
| - 2.2506024834001437e-05 |
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| - 0.0009703626856207848 |
| - -8.986162356450222e-06 |
| - -4.6244385885074735e-05 |
| - -0.00014364204253070056 |
| - 9.26140564843081e-05 |
| - 0.08448761701583862 |
| - 0.0016847563674673438 |
| - 0.006954297423362732 |
| - 0.009191587567329407 |
| - -0.0029427811969071627 |
| 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 |
| atomic_numbers: |
| - 1 |
| - 6 |
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| basis_dict: |
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| - 11x0e+8x1o+7x2e+4x3o+2x4e |
| - 11x0e+8x1o+7x2e+4x3o+2x4e |
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| dataset_statistics: null |
| 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 |
| coeff_biases: |
| _target_: torch.tensor |
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| coeff_stds: |
| _target_: torch.tensor |
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|
|
