| data: | |
| dataset: | |
| seed: 9 | |
| max_num_res: 256 | |
| cache_num_res: 0 | |
| min_num_res: 0 | |
| subset: null | |
| samples_per_eval_length: 5 | |
| num_eval_lengths: 5 | |
| min_eval_length: 500 | |
| csv_path: class_preprocessed/metadata.csv | |
| loader: | |
| num_workers: 4 | |
| prefetch_factor: 10 | |
| sampler: | |
| max_batch_size: 100 | |
| max_num_res_squared: 500000 | |
| interpolant: | |
| min_t: 1e-2 | |
| rots: | |
| train_schedule: linear | |
| sample_schedule: exp | |
| exp_rate: 10 | |
| trans: | |
| train_schedule: linear | |
| sample_schedule: linear | |
| sampling: | |
| num_timesteps: 100 | |
| self_condition: ${model.edge_features.self_condition} | |
| model: | |
| node_embed_size: 128 | |
| edge_embed_size: 128 | |
| symmetric: false | |
| node_features: | |
| c_s: ${model.node_embed_size} | |
| c_pos_emb: 128 | |
| c_timestep_emb: 128 | |
| embed_diffuse_mask: false | |
| max_num_res: 2000 | |
| timestep_int: 1000 | |
| edge_features: | |
| single_bias_transition_n: 2 | |
| c_s: ${model.node_embed_size} | |
| c_p: ${model.edge_embed_size} | |
| relpos_k: 64 | |
| use_rbf: true | |
| num_rbf: 32 | |
| feat_dim: 64 | |
| num_bins: 22 | |
| self_condition: true | |
| ipa: | |
| c_s: ${model.node_embed_size} | |
| c_z: ${model.edge_embed_size} | |
| c_hidden: 128 | |
| no_heads: 8 | |
| no_qk_points: 8 | |
| no_v_points: 4 | |
| seq_tfmr_num_heads: 4 | |
| seq_tfmr_num_layers: 2 | |
| num_blocks: 6 | |
| experiment: | |
| debug: false | |
| seed: 123 | |
| #num_devices: 2 | |
| warm_start: null | |
| warm_start_cfg_override: true | |
| use_swa: false | |
| batch_ot: | |
| enabled: true | |
| cost: kabsch | |
| noise_per_sample: 1 | |
| permute: false | |
| training: | |
| min_plddt_mask: null | |
| loss: se3_vf_loss | |
| bb_atom_scale: 0.1 | |
| trans_scale: 0.1 | |
| translation_loss_weight: 2.0 | |
| t_normalize_clip: 0.9 | |
| rotation_loss_weights: 1.0 | |
| aux_loss_weight: 1.0 | |
| aux_loss_t_pass: 0.25 | |
| wandb: | |
| name: dnmt-test-unconditioned | |
| project: se3-fm | |
| save_code: true | |
| tags: [] | |
| optimizer: | |
| lr: 0.0001 | |
| trainer: | |
| overfit_batches: 0 | |
| min_epochs: 1 | |
| max_epochs: 300 | |
| accelerator: gpu | |
| log_every_n_steps: 1 | |
| deterministic: false | |
| #strategy: ddp | |
| check_val_every_n_epoch: 2 | |
| accumulate_grad_batches: 2 | |
| num_sanity_val_steps: 0 | |
| checkpointer: | |
| dirpath: ckpt/${experiment.wandb.project}/${experiment.wandb.name}/${now:%Y-%m-%d}_${now:%H-%M-%S} | |
| save_last: true | |
| save_top_k: 3 | |
| monitor: valid/non_coil_percent | |
| mode: max |