| data: | |
| root_path: ${oc.env:PROJECT_ROOT}/data/mp_20 | |
| prop: formation_energy_per_atom | |
| num_targets: 1 | |
| properties: | |
| - formation_energy_per_atom | |
| conditions: | |
| - formation_energy_per_atom | |
| niggli: true | |
| primitive: false | |
| graph_method: crystalnn | |
| lattice_scale_method: scale_length | |
| preprocess_workers: 30 | |
| readout: mean | |
| max_atoms: 20 | |
| otf_graph: false | |
| eval_model_name: mp20 | |
| tolerance: 0.1 | |
| use_space_group: false | |
| use_pos_index: false | |
| train_max_epochs: 3000 | |
| early_stopping_patience: 100000 | |
| teacher_forcing_max_epoch: 500 | |
| datamodule: | |
| _target_: diffcsp.pl_data.datamodule.CrystDataModule | |
| datasets: | |
| train: | |
| _target_: diffcsp.pl_data.dataset.CrystDataset | |
| name: Formation energy train | |
| path: ${data.root_path}/train.csv | |
| save_path: ${data.root_path}/train_ori.pt | |
| prop: ${data.prop} | |
| properties: ${data.properties} | |
| niggli: ${data.niggli} | |
| primitive: ${data.primitive} | |
| graph_method: ${data.graph_method} | |
| tolerance: ${data.tolerance} | |
| use_space_group: ${data.use_space_group} | |
| use_pos_index: ${data.use_pos_index} | |
| lattice_scale_method: ${data.lattice_scale_method} | |
| preprocess_workers: ${data.preprocess_workers} | |
| val: | |
| - _target_: diffcsp.pl_data.dataset.CrystDataset | |
| name: Formation energy val | |
| path: ${data.root_path}/val.csv | |
| save_path: ${data.root_path}/val_ori.pt | |
| prop: ${data.prop} | |
| properties: ${data.properties} | |
| niggli: ${data.niggli} | |
| primitive: ${data.primitive} | |
| graph_method: ${data.graph_method} | |
| tolerance: ${data.tolerance} | |
| use_space_group: ${data.use_space_group} | |
| use_pos_index: ${data.use_pos_index} | |
| lattice_scale_method: ${data.lattice_scale_method} | |
| preprocess_workers: ${data.preprocess_workers} | |
| test: | |
| - _target_: diffcsp.pl_data.dataset.CrystDataset | |
| name: Formation energy test | |
| path: ${data.root_path}/test.csv | |
| save_path: ${data.root_path}/test_ori.pt | |
| prop: ${data.prop} | |
| properties: ${data.properties} | |
| niggli: ${data.niggli} | |
| primitive: ${data.primitive} | |
| graph_method: ${data.graph_method} | |
| tolerance: ${data.tolerance} | |
| use_space_group: ${data.use_space_group} | |
| use_pos_index: ${data.use_pos_index} | |
| lattice_scale_method: ${data.lattice_scale_method} | |
| preprocess_workers: ${data.preprocess_workers} | |
| num_workers: | |
| train: 0 | |
| val: 0 | |
| test: 0 | |
| batch_size: | |
| train: 256 | |
| val: 128 | |
| test: 128 | |
| logging: | |
| val_check_interval: 1 | |
| progress_bar_refresh_rate: 10 | |
| wandb: | |
| name: ${expname} | |
| project: crystalflow-gridtest | |
| entity: null | |
| log_model: true | |
| mode: online | |
| group: ${expname} | |
| wandb_watch: | |
| log: all | |
| log_freq: 500 | |
| lr_monitor: | |
| logging_interval: step | |
| log_momentum: false | |
| model: | |
| decoder: | |
| _target_: diffcsp.pl_modules.cspnet.CSPNet | |
| hidden_dim: 512 | |
| latent_dim: 0 | |
| lattice_dim: 6 | |
| max_atoms: 100 | |
| num_layers: 6 | |
| act_fn: silu | |
| dis_emb: sin | |
| num_freqs: 256 | |
| rec_emb: sin | |
| num_millers: 8 | |
| edge_style: fc | |
| max_neighbors: ${model.max_neighbors} | |
| cutoff: ${model.radius} | |
| ln: true | |
| ip: false | |
| pred_type: true | |
| smooth: ${model.decoder.pred_type} | |
| na_emb: 0 | |
| beta_scheduler: | |
| _target_: diffcsp.pl_modules.diff_utils.BetaScheduler | |
| timesteps: ${model.timesteps} | |
| scheduler_mode: cosine | |
| sigma_scheduler: | |
| _target_: diffcsp.pl_modules.diff_utils.SigmaScheduler | |
| timesteps: ${model.timesteps} | |
| sigma_begin: 0.005 | |
| sigma_end: 0.5 | |
| conditions: | |
| cond_keys: ${data.conditions} | |
| types: | |
| e_above_hull: | |
| _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding | |
| prop_name: e_above_hull | |
| batch_norm: false | |
| no_expansion: false | |
| n_basis: 50 | |
| start: -2 | |
| stop: 2 | |
| trainable_gaussians: false | |
| no_mlp: true | |
| hidden_dim: 128 | |
| fc_num_layers: 5 | |
| n_out: 128 | |
| energy_per_atom: | |
| _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding | |
| prop_name: energy_per_atom | |
| batch_norm: false | |
| no_expansion: false | |
| n_basis: 50 | |
| start: -2 | |
| stop: 2 | |
| trainable_gaussians: false | |
| no_mlp: true | |
| hidden_dim: 128 | |
| fc_num_layers: 5 | |
| n_out: 128 | |
| enthalpy_per_atom: | |
| _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding | |
| prop_name: enthalpy_per_atom | |
| batch_norm: false | |
| no_expansion: false | |
| n_basis: 50 | |
| start: -2 | |
| stop: 2 | |
| trainable_gaussians: false | |
| no_mlp: true | |
| hidden_dim: 128 | |
| fc_num_layers: 5 | |
| n_out: 128 | |
| energy: | |
| _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding | |
| prop_name: energy | |
| batch_norm: false | |
| no_expansion: false | |
| n_basis: 50 | |
| start: -2 | |
| stop: 2 | |
| trainable_gaussians: false | |
| no_mlp: true | |
| hidden_dim: 128 | |
| fc_num_layers: 5 | |
| n_out: 128 | |
| enthalpy: | |
| _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding | |
| prop_name: enthalpy | |
| batch_norm: false | |
| no_expansion: false | |
| n_basis: 50 | |
| start: -2 | |
| stop: 2 | |
| trainable_gaussians: false | |
| no_mlp: true | |
| hidden_dim: 128 | |
| fc_num_layers: 5 | |
| n_out: 128 | |
| formation_energy_per_atom: | |
| _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding | |
| prop_name: formation_energy_per_atom | |
| batch_norm: false | |
| no_expansion: false | |
| n_basis: 50 | |
| start: -2 | |
| stop: 2 | |
| trainable_gaussians: false | |
| no_mlp: true | |
| hidden_dim: 128 | |
| fc_num_layers: 5 | |
| n_out: 128 | |
| pressure: | |
| _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding | |
| prop_name: pressure | |
| batch_norm: false | |
| no_expansion: false | |
| n_basis: 50 | |
| start: -2 | |
| stop: 2 | |
| trainable_gaussians: false | |
| no_mlp: true | |
| hidden_dim: 128 | |
| fc_num_layers: 5 | |
| n_out: 128 | |
| spgno: | |
| _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding | |
| prop_name: spgno | |
| batch_norm: false | |
| no_expansion: false | |
| n_basis: 50 | |
| start: -1 | |
| stop: 1 | |
| trainable_gaussians: false | |
| no_mlp: true | |
| hidden_dim: 128 | |
| fc_num_layers: 5 | |
| n_out: 128 | |
| _target_: diffcsp.pl_modules.flow.CSPFlow | |
| time_dim: 256 | |
| latent_dim: 0 | |
| cost_type: 10 | |
| cost_coord: 10 | |
| cost_lattice: 1 | |
| max_neighbors: 20 | |
| radius: 7.0 | |
| timesteps: 1000 | |
| lattice_polar: true | |
| type_encoding: table | |
| lattice_polar_sigma: 0.1 | |
| optim: | |
| optimizer: | |
| _target_: torch.optim.Adam | |
| lr: 0.001 | |
| betas: | |
| - 0.9 | |
| - 0.999 | |
| eps: 1.0e-08 | |
| weight_decay: 0 | |
| use_lr_scheduler: true | |
| lr_scheduler: | |
| _target_: torch.optim.lr_scheduler.ReduceLROnPlateau | |
| factor: 0.6 | |
| patience: 30 | |
| min_lr: 0.0001 | |
| train: | |
| deterministic: true | |
| random_seed: 42 | |
| float32_matmul_precision: medium | |
| pl_trainer: | |
| fast_dev_run: false | |
| devices: 4 | |
| accelerator: gpu | |
| precision: 32 | |
| max_epochs: ${data.train_max_epochs} | |
| accumulate_grad_batches: 1 | |
| num_sanity_val_steps: 2 | |
| gradient_clip_val: 0.5 | |
| gradient_clip_algorithm: value | |
| strategy: ddp_find_unused_parameters_true | |
| monitor_metric: val_loss | |
| monitor_metric_mode: min | |
| early_stopping: | |
| patience: ${data.early_stopping_patience} | |
| verbose: false | |
| model_checkpoints: | |
| save_top_k: 1 | |
| verbose: false | |
| save_last: false | |
| expname: abinit-BS1-LR1-WD1-RF1-K3-LW2-F1-X2-TE4-N1-H1-L1 | |
| core: | |
| version: 0.0.1 | |
| tags: | |
| - ${now:%Y-%m-%d} | |