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