| accelerator: gpu | |
| activation: silu | |
| attn_activation: silu | |
| batch_size: 4 | |
| cutoff: 5.0 | |
| dataset: MD17 | |
| dataset_arg: aspirin | |
| dataset_root: /fs-computility/MA4Tool/yuzhiyin/molecule_data/aspirin_data | |
| derivative: true | |
| distributed_backend: ddp | |
| early_stopping_patience: 600 | |
| embedding_dimension: 256 | |
| energy_weight: 0.05 | |
| force_weight: 0.95 | |
| inference_batch_size: 16 | |
| lmax: 2 | |
| load_model: null | |
| log_dir: aspirin_log_1 | |
| loss_scale_dy: 1.0 | |
| loss_scale_y: 0.05 | |
| loss_type: MSE | |
| lr: 0.0004 | |
| lr_factor: 0.8 | |
| lr_min: 1.0e-07 | |
| lr_patience: 30 | |
| lr_warmup_steps: 1000 | |
| max_num_neighbors: 32 | |
| max_z: 100 | |
| model: ViSNetBlock | |
| ngpus: -1 | |
| num_epochs: 1000 | |
| num_heads: 8 | |
| num_layers: 9 | |
| num_nodes: 1 | |
| num_rbf: 32 | |
| num_workers: 12 | |
| out_dir: run_4 | |
| output_model: Scalar | |
| precision: 32 | |
| prior_args: null | |
| prior_model: null | |
| rbf_type: expnorm | |
| redirect: false | |
| reduce_op: add | |
| reload: 0 | |
| save_interval: 1 | |
| seed: 1 | |
| split_mode: null | |
| splits: null | |
| standardize: true | |
| task: train | |
| test_interval: 1500 | |
| test_size: null | |
| train_size: 950 | |
| trainable_rbf: false | |
| trainable_vecnorm: false | |
| use_substructures: true | |
| val_size: 50 | |
| vecnorm_type: none | |
| vertex_type: None | |
| weight_decay: 0.0 | |