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