| core: |
| version: ${get_flowmm_version:} |
| tags: |
| - ${now:%Y-%m-%d} |
| - ⚡️pytorch lightning |
| logging: |
| val_check_interval: 25 |
| wandb: |
| project: uniug_uni |
| entity: null |
| log_model: true |
| mode: cloud |
| experiment_name: mp20_PathRefine_wuns0.001_wc0.01_e400_e450 |
| wandb_watch: |
| log: all |
| log_freq: 500 |
| lr_monitor: |
| logging_interval: step |
| log_momentum: false |
| optim: |
| optimizer: |
| _target_: torch.optim.AdamW |
| lr: 0.0005 |
| weight_decay: 0.0 |
| lr_scheduler: |
| _target_: torch.optim.lr_scheduler.CosineAnnealingLR |
| T_max: ${data.train_max_epochs} |
| eta_min: 1.0e-05 |
| interval: epoch |
| ema_decay: 0.999 |
| train: |
| deterministic: warn |
| random_seed: 42 |
| pl_trainer: |
| fast_dev_run: false |
| strategy: ddp_find_unused_parameters_true |
| num_nodes: 1 |
| devices: 8 |
| accelerator: gpu |
| precision: 32 |
| max_epochs: ${data.train_max_epochs} |
| accumulate_grad_batches: 1 |
| num_sanity_val_steps: 1 |
| gradient_clip_val: 10.0 |
| gradient_clip_algorithm: norm |
| profiler: simple |
| log_every_n_steps: 500 |
| monitor_metric: val/loss_csp |
| monitor_metric_mode: min |
| model_checkpoints: |
| save_top_k: 1 |
| verbose: false |
| save_last: false |
| every_n_epochs_checkpoint: |
| every_n_epochs: 25 |
| save_top_k: -1 |
| verbose: false |
| save_last: false |
| val: |
| compute_nll: false |
| test: |
| compute_nll: false |
| compute_loss: true |
| integrate: |
| div_mode: rademacher |
| method: euler |
| num_steps: 1000 |
| normalize_loglik: true |
| inference_anneal_slope: 0.0 |
| inference_anneal_offset: 0.0 |
| base_distribution_from_data: false |
| partial_ckpt_load: true |
| partial_ckpt_path: /mnt/ai4sci_develop_fast/songyouli/crystal-uniug/runs/trash/uniug_uni/bz256_mp20_mptsub_tclearn_freeze_epoch500/every_n_epochs/epoch=399-step=754800.ckpt |
| data: |
| dataset_name: mp_20 |
| dim_coords: 3 |
| root_path: ${oc.env:DATA_DIR}/mp_20 |
| prop: formation_energy_per_atom |
| 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: mp20 |
| tolerance: 0.1 |
| use_space_group: false |
| use_pos_index: false |
| train_max_epochs: 500 |
| early_stopping_patience: 100000 |
| teacher_forcing_max_epoch: 500 |
| md_dataset_name: mptsubmp20_v0 |
| root_path_md: ${oc.env:DATA_DIR}/${data.md_dataset_name} |
| require_order: false |
| prop_md: |
| - energy |
| - forces |
| energy_only: true |
| t_mode: c_learn |
| t_constant: 1.0 |
| datamodule: |
| _target_: uniug.datamodule_uni.CrystDataModule |
| task_mode: uni |
| 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} |
| train_md: |
| _target_: diffcsp.pl_data.dataset.CrystDataset |
| name: Formation energy train |
| path: ${data.root_path_md}/train.csv |
| save_path: ${data.root_path_md}/train_ori.pt |
| require_order: ${data.require_order} |
| prop: ${data.prop_md} |
| 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_md: |
| - _target_: diffcsp.pl_data.dataset.CrystDataset |
| name: Formation energy val |
| path: ${data.root_path_md}/val.csv |
| save_path: ${data.root_path_md}/val_ori.pt |
| require_order: ${data.require_order} |
| prop: ${data.prop_md} |
| 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: 40 |
| val: 40 |
| test: 40 |
| batch_size: |
| train: 32 |
| val: 32 |
| test: 32 |
| train_md: 32 |
| val_md: 32 |
| pin_memory: true |
| persistent_workers: false |
| prefetch_factor: 2 |
| model: |
| w_csp: 0.95 |
| w_pflow: 0.2 |
| w_time: 0.1 |
| cost_coord: 400.0 |
| cost_lattice: 1.0 |
| cost_type: 0.0 |
| cost_energy: 1.0 |
| cost_forces: 1.0 |
| cost_stress: 1.0 |
| affine_combine_costs: true |
| target_distribution: conditional |
| self_cond: false |
| t_pflow_clip: false |
| use_tangent: false |
| tclearn_freeze_epoch: 250 |
| use_uns_flow_task: true |
| w_uns_flow: 0.001 |
| w_consist: 0.01 |
| uns_flow_tscale: true |
| uns_flow_tlearn: true |
| uns_path_refine: true |
| uns_path_t_clip: 0.9 |
| use_consist_flow: true |
| consist_freeze_epoch: 450 |
| uns_flow_freeze_epoch: 400 |
| manifold_getter: |
| atom_type_manifold: null_manifold |
| coord_manifold: flat_torus_01 |
| lattice_manifold: lattice_params |
| length_inner_coef: 1.0 |
| vectorfield: |
| _target_: uniug.arch_uni.FlowmmUniModel |
| force_pred_way: direct |
| use_pflow_head: true |
| hidden_dim: 512 |
| time_dim: 256 |
| num_layers: 6 |
| act_fn: silu |
| dis_emb: sin |
| num_freqs: 128 |
| edge_style: fc |
| max_neighbors: 20 |
| cutoff: 7.0 |
| ln: true |
| use_log_map: true |
| dim_atomic_rep: ${get_dim_atomic_rep:${model.manifold_getter.atom_type_manifold}} |
| lattice_manifold: ${model.manifold_getter.lattice_manifold} |
| concat_sum_pool: true |
| represent_num_atoms: true |
| represent_angle_edge_to_lattice: true |
| self_edges: false |
| self_cond: ${model.self_cond} |
| t_mode: ${data.t_mode} |
| t_mask: -1.0 |
| use_pflow_task: false |
| tlearn_clip: false |
| learnable_time_emb: false |
|
|
