| dataset_name: ?? | |
| elem_refs: ?? | |
| normalizer_rmsd: ?? | |
| train_dataset: | |
| splits: | |
| train: | |
| src: ?? | |
| format: ase_db | |
| transforms: | |
| common_transform: | |
| dataset_name: ${data.dataset_name} | |
| stress_reshape_transform: | |
| dataset_name: ${data.dataset_name} | |
| val_dataset: | |
| splits: | |
| val: | |
| src: ?? | |
| format: ase_db | |
| transforms: | |
| common_transform: | |
| dataset_name: ${data.dataset_name} | |
| stress_reshape_transform: | |
| dataset_name: ${data.dataset_name} | |
| regress_stress: False | |
| pass_through_head_outputs: False | |
| heads: | |
| energy: | |
| module: onescience.modules.head.uma_head.MLP_Energy_Head | |
| tasks_list: | |
| - _target_: onescience.utils.uma.units.mlip_unit.mlip_unit.Task | |
| name: energy | |
| level: system | |
| property: energy | |
| loss_fn: | |
| _target_: onescience.modules.loss.uma_loss.DDPMTLoss | |
| loss_fn: | |
| _target_: onescience.modules.loss.uma_loss.PerAtomMAELoss | |
| coefficient: 20 | |
| out_spec: | |
| dim: [1] | |
| dtype: float32 | |
| normalizer: | |
| _target_: onescience.utils.uma.normalization.normalizer.Normalizer | |
| mean: 0.0 | |
| rmsd: ${data.normalizer_rmsd} | |
| element_references: | |
| _target_: onescience.utils.uma.normalization.element_references.ElementReferences | |
| element_references: | |
| _target_: torch.DoubleTensor | |
| _args_: | |
| - ${data.elem_refs} | |
| datasets: | |
| - ${data.dataset_name} | |
| metrics: | |
| - mae | |
| - per_atom_mae |