| dataset: 2AA-1-big | |
| model_config: | |
| model_type: custom_attention_transformer_nvp | |
| transformer_cvae_config: null | |
| transformer_nvp_config: null | |
| custom_transformer_nvp_config: | |
| atom_embedding_dim: 64 | |
| latent_mlp_hidden_dims: | |
| - 256 | |
| num_coupling_layers: 12 | |
| num_transformer_layers: 6 | |
| encoder_layer_config: | |
| d_model: 128 | |
| dim_feedforward: 2048 | |
| dropout: 0.0 | |
| num_heads: 6 | |
| attention_type: kernel | |
| lengthscales: | |
| - 0.1 | |
| - 0.2 | |
| - 0.5 | |
| - 0.7 | |
| - 1.0 | |
| - 1.2 | |
| max_radius: null | |
| normalise_kernel_values: true | |
| cheb_order: null | |
| force_asymptotic_zero: null | |
| position_layer_index_mod_2: 0 | |
| conditional_flow_density: | |
| scale_requires_grad: true | |
| ignore_conditional_velocity: true | |
| use_displacement_as_target: true | |
| equivariant_nvp_config: null | |
| gaussian_density_transformer_config: null | |
| graphormer_nvp_config: null | |
| step_width: 1000000 | |
| batch_size: 256 | |
| num_epochs: 100000000 | |
| patience: 100 | |
| data_augmentation: true | |
| measure_equivariance_discrepancy: false | |
| use_aml_logging: false | |
| loss: | |
| nll: null | |
| nll_and_energy: null | |
| nll_and_acceptance: | |
| openmm_provider: | |
| pdb_dirs: /mnt/simulated-data/trajectory-data/2AA-1-large | |
| device: cpu | |
| cache_size: 8 | |
| random_velocs: true | |
| beta: 0.1 | |
| clamp: false | |
| num_samples: 1 | |
| weights: | |
| - 0.9 | |
| - 0.1 | |
| pre_softmax_weights: null | |
| loss_schedule: null | |
| run_prefix: '' | |
| optimizer: Lamb | |
| learning_rate: 1.0e-05 | |
| warmup_steps: 1000 | |
| weight_decay: 0.0 | |
| clip_grad_norm: 100.0 | |
| seed: 0 | |
| randomise_seed: true | |
| data_dir: /mnt/lmdb-simulated-data/trajectory-data/2AA-1-big/step_width_1000000 | |
| dataset_cache_dir: .data | |
| dataset_use_lmdb: true | |
| pdb_dir: /mnt/simulated-data/trajectory-data/2AA-1-large | |
| output_folder: /mnt/output/projects/timewarp/amlt-results/7328294309.72749-b6024015-4a4c-4fb3-92d3-f4b6ff86975a | |
| enable_profiler: false | |
| saved_model_path: /mnt/default/projects/timewarp/amlt-results/7329812703.49702-998fb2c0-84c9-4ee6-b8be-cbe29511a372 | |
| valid_batch_size: 256 | |
| min_check_point_iters: 500 | |
| random_velocities: true | |
| warm_start: true | |
| num_pdbs_per_local_batch: 4 | |
| equal_data_spacing: false | |
| run_valid_first: false | |
| lr_scheduler: | |
| type: plateau | |
| factor: 0.5 | |
| iteration_patience: 10000 | |
| logging_period: 100 | |
| alpha: 0.2 | |