From 50c7e19e07c16a0f513b66e7ff23d23a22756267 Mon Sep 17 00:00:00 2001 From: Ray Gao Date: Tue, 13 Aug 2024 20:50:31 +0000 Subject: [PATCH] remove configs --- .../equiformer_v2/finetune_oc22_data_only.yml | 83 ---------------- .../finetune_oc22_new_single_forcehead.yml | 77 --------------- .../equiformer_v2/finetune_oc22_newheads.yml | 95 ------------------- 3 files changed, 255 deletions(-) delete mode 100644 configs/s2ef/all_md/equiformer_v2/finetune_oc22_data_only.yml delete mode 100644 configs/s2ef/all_md/equiformer_v2/finetune_oc22_new_single_forcehead.yml delete mode 100644 configs/s2ef/all_md/equiformer_v2/finetune_oc22_newheads.yml diff --git a/configs/s2ef/all_md/equiformer_v2/finetune_oc22_data_only.yml b/configs/s2ef/all_md/equiformer_v2/finetune_oc22_data_only.yml deleted file mode 100644 index cd49827b10..0000000000 --- a/configs/s2ef/all_md/equiformer_v2/finetune_oc22_data_only.yml +++ /dev/null @@ -1,83 +0,0 @@ -dataset: - train: - src: /large_experiments/opencatalyst/data/oc22/2022_06_16/s2ef/train_ef/ - metadata_path: /checkpoint/bmwood/nima_checkpoints/oc22_metadata/oc22_metadata/train_metadata.npz - key_mapping: - y: energy - force: forces - val: - src: /large_experiments/opencatalyst/data/oc22/2022_06_16/s2ef/val_id_30k/ - metadata_path: /large_experiments/opencatalyst/data/oc22/2022_06_16/s2ef/val_id_30k/metadata.npz - sample_n: 10 - dataset_name: oc22 - format: mt_lmdb - transforms: - oc22_transform: - dataset_name: oc22 - normalizer: - energy: - mean: 0.0 - stdev: 25.229595396538468 - forces: - mean: 0.0 - stdev: 0.25678861141204834 - element_references: - energy: - file: /private/home/bmwood/ocp_results/fm_ocp/ocp/configs/oc22/linref/oc22_linfit_coeffs.npz - -trainer: forces - -model: - name: finetune_hydra - finetune_config: - mode: DATA_ONLY - starting_checkpoint: "./checkpoints/2024-08-07-20-20-16-test/checkpoint.pt" - -logger: - name: wandb - -optim: - batch_size: 5 - eval_batch_size: 2 - num_workers: 0 - lr_initial: 0.0025 - optimizer: AdamW - optimizer_params: {"amsgrad": True,weight_decay: 0.0} - eval_every: 190 - max_epochs: 50 - force_coefficient: 20 - scheduler: "Null" - energy_coefficient: 1 - clip_grad_norm: 20 - loss_energy: mae - loss_force: l2mae - -outputs: - energy: - shape: 1 - level: system - forces: - irrep_dim: 1 - level: atom - train_on_free_atoms: True - eval_on_free_atoms: True - -loss_functions: - - energy: - fn: mae - coefficient: 2 - - forces: - fn: l2mae - coefficient: 100 - -evaluation_metrics: - metrics: - energy: - - mae - forces: - - mae - - cosine_similarity - - magnitude_error - misc: - - energy_forces_within_threshold - primary_metric: forces_mae \ No newline at end of file diff --git a/configs/s2ef/all_md/equiformer_v2/finetune_oc22_new_single_forcehead.yml b/configs/s2ef/all_md/equiformer_v2/finetune_oc22_new_single_forcehead.yml deleted file mode 100644 index c1bbc6d04e..0000000000 --- a/configs/s2ef/all_md/equiformer_v2/finetune_oc22_new_single_forcehead.yml +++ /dev/null @@ -1,77 +0,0 @@ -dataset: - train: - src: /large_experiments/opencatalyst/data/oc22/2022_06_16/s2ef/train_ef/ - metadata_path: /checkpoint/bmwood/nima_checkpoints/oc22_metadata/oc22_metadata/train_metadata.npz - key_mapping: - y: energy - force: forces - val: - src: /large_experiments/opencatalyst/data/oc22/2022_06_16/s2ef/val_id_30k/ - metadata_path: /large_experiments/opencatalyst/data/oc22/2022_06_16/s2ef/val_id_30k/metadata.npz - sample_n: 10 - dataset_name: oc22 - format: mt_lmdb - transforms: - oc22_transform: - dataset_name: oc22 - normalizer: - energy: - mean: 0.0 - stdev: 25.229595396538468 - forces: - mean: 0.0 - stdev: 0.25678861141204834 - element_references: - energy: - file: /private/home/bmwood/ocp_results/fm_ocp/ocp/configs/oc22/linref/oc22_linfit_coeffs.npz - -trainer: forces - -model: - name: finetune_hydra - finetune_config: - mode: RETAIN_BACKBONE_ONLY - starting_checkpoint: "./checkpoints/2024-08-07-20-20-16-test/checkpoint.pt" - heads: - forces: - module: equiformer_v2_force_head - - -logger: - name: wandb - -optim: - batch_size: 5 - eval_batch_size: 2 - num_workers: 0 - lr_initial: 0.0025 - optimizer: AdamW - optimizer_params: {"amsgrad": True,weight_decay: 0.0} - eval_every: 190 - max_epochs: 50 - force_coefficient: 20 - scheduler: "Null" - energy_coefficient: 1 - clip_grad_norm: 20 - loss_energy: mae - loss_force: l2mae - -outputs: - forces: - irrep_dim: 1 - level: atom - train_on_free_atoms: True - eval_on_free_atoms: True - -loss_functions: - - forces: - fn: l2mae - coefficient: 100 - -evaluation_metrics: - metrics: - forces: - - mae - - cosine_similarity - - magnitude_error - primary_metric: forces_mae \ No newline at end of file diff --git a/configs/s2ef/all_md/equiformer_v2/finetune_oc22_newheads.yml b/configs/s2ef/all_md/equiformer_v2/finetune_oc22_newheads.yml deleted file mode 100644 index 4d5adf3ce4..0000000000 --- a/configs/s2ef/all_md/equiformer_v2/finetune_oc22_newheads.yml +++ /dev/null @@ -1,95 +0,0 @@ -dataset: - train: - src: /large_experiments/opencatalyst/data/oc22/2022_06_16/s2ef/train_ef/ - metadata_path: /checkpoint/bmwood/nima_checkpoints/oc22_metadata/oc22_metadata/train_metadata.npz - key_mapping: - y: energy - force: forces - val: - src: /large_experiments/opencatalyst/data/oc22/2022_06_16/s2ef/val_id_30k/ - metadata_path: /large_experiments/opencatalyst/data/oc22/2022_06_16/s2ef/val_id_30k/metadata.npz - sample_n: 10 - dataset_name: oc22 - format: mt_lmdb - transforms: - oc22_transform: - dataset_name: oc22 - normalizer: - energy: - mean: 0.0 - stdev: 25.229595396538468 - forces: - mean: 0.0 - stdev: 0.25678861141204834 - element_references: - energy: - file: /private/home/bmwood/ocp_results/fm_ocp/ocp/configs/oc22/linref/oc22_linfit_coeffs.npz - -trainer: forces - -model: - name: finetune_hydra - finetune_config: - mode: RETAIN_BACKBONE_ONLY - starting_checkpoint: "./checkpoints/2024-08-09-06-19-44-fc_main_allmd_EQV231Mhydra/checkpoint.pt" - heads: - energy: - module: equiformer_v2_energy_head - forces: - module: equiformer_v2_force_head - -logger: - name: wandb - project: fm_testing - entity: fairchem - -optim: - batch_size: 8 - eval_batch_size: 8 - load_balancing: atoms - num_workers: 8 - optimizer: AdamW - optimizer_params: - amsgrad: True - weight_decay: 0 # 2e-6 (TF weight decay) / 1e-4 (lr) = 2e-2 - lr_initial: 1.e-4 - scheduler: ReduceLROnPlateau - mode: min - factor: 0.8 - patience: 3 - max_epochs: 80 - ema_decay: 0.999 - clip_grad_norm: 10 - -outputs: - energy: - shape: 1 - level: system - forces: - irrep_dim: 1 - level: atom - train_on_free_atoms: True - eval_on_free_atoms: True - -loss_functions: - - energy: - fn: mae - coefficient: 2 - - forces: - fn: l2mae - coefficient: 100 - -evaluation_metrics: - metrics: - energy: - - mae - forces: - - mae - - cosine_similarity - - magnitude_error - misc: - - energy_forces_within_threshold - primary_metric: forces_mae - -slurm: - constraint: "volta32gb" \ No newline at end of file