| data: |
| root_path: ${oc.env:PROJECT_ROOT}/data/alex_20 |
| prop: eah |
| num_targets: 1 |
| 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: alex20 |
| tolerance: 0.1 |
| use_space_group: false |
| use_pos_index: false |
| train_max_epochs: 6000 |
| early_stopping_patience: 60 |
| 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} |
| 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} |
| 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} |
| 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: 4096 |
| val: 4096 |
| test: 1024 |
| logging: |
| val_check_interval: 1 |
| wandb: |
| name: ${expname} |
| project: diffcsp |
| 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 |
| max_atoms: 100 |
| num_layers: 6 |
| act_fn: silu |
| dis_emb: sin |
| num_freqs: 128 |
| edge_style: fc |
| max_neighbors: ${model.max_neighbors} |
| cutoff: ${model.radius} |
| ln: true |
| ip: true |
| 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 |
| _target_: diffcsp.pl_modules.diffusion_w_type.CSPDiffusion |
| time_dim: 256 |
| latent_dim: 0 |
| cost_coord: 1.0 |
| cost_lattice: 1.0 |
| cost_type: 20.0 |
| max_neighbors: 20 |
| radius: 7.0 |
| timesteps: 1000 |
| 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 |
| pl_trainer: |
| fast_dev_run: false |
| accelerator: auto |
| 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 |
| profiler: simple |
| monitor_metric: val_loss |
| monitor_metric_mode: min |
| early_stopping: |
| patience: ${data.early_stopping_patience} |
| verbose: true |
| model_checkpoints: |
| save_top_k: 1 |
| verbose: false |
| save_last: false |
| ckpt_path: null |
| expname: alex_20 |
| core: |
| version: 0.0.1 |
| tags: |
| - ${now:%Y-%m-%d} |
|
|
