| { |
| // Data Arguments |
| // |
| "dataset_HF": "c-bone/mattergen_den_ehull", |
| "pretrained_tokenizer_dir": "HF-cif-tokenizer", |
| "context_length": 1024, |
| "dataset_streaming": false, |
| // Filters |
| "remove_CIFs_above_context": true, |
| "remove_CIFs_with_unk": true, |
|
|
| // Conditional Arguments |
| // |
| "condition_columns": "['norm_Density (g/cm^3)', 'norm_energy_above_hull']" , |
| "n_prefix_tokens": 2, |
| "n_hidden_cond": 1024, |
| "cond_dropout": 0.01, |
| "share_layers": false, |
| "n_heads_sharing_slider": 2, |
| "cond_lr": 0.0005, |
| "cond_wd": 0.01, |
| "activate_conditionality": "PKV", |
|
|
|
|
| // Model Arguments |
| // |
| // Model Depth |
| // n_positions has been tied to context_length |
| "n_embd": 512, |
| "n_layer": 8, |
| "n_head": 8, |
| // Dropout |
| "residual_dropout": 0.1, |
| "embedding_dropout": 0.1, |
| "attention_dropout": 0.1, |
|
|
| // Trainer Arguments |
| // |
| // Batching |
| "train_batch_size": 32, |
| "eval_batch_size": 32, |
| "gradient_accumulation_steps": 1, |
| "auto_find_batch_size": false, |
| // Learning Rate and Optimizer |
| "learning_rate": 0.000005, |
| "lr_scheduler_type": "cosine_with_min_lr", |
| "lr_scheduler_kwargs": { |
| "min_lr_rate": 0.01 |
| }, |
| "warmup_ratio": 0.02, // 2% of training steps |
| "adam_beta1": 0.9, |
| "adam_beta2": 0.999, |
| "grad_clip": 1.0, |
| // "max_grad_norm": 1.0, |
| "weight_decay": 0.01, |
| // Logging |
| "output_dir": "model_ckpts/mattergen_den_ehull/PKV_ft", |
| "save_total_limit": 2, |
| "report_to": "wandb", |
| "wandb_project_folder": "dataset_size_study", |
| "pretrained_model_dir": "model_ckpts/mpdb-small-base-lematerial/checkpoint-1250000", |
| "eval_strategy": "steps", |
| "eval_steps": 4000, // 0.5 epoch |
| "logging_steps": 50, // 0.1 epoch |
| "save_strategy": "steps", |
| "max_steps": 400000, // 30 epochs |
| // to calculate the number of steps, use the following formula: |
| // steps = (number of epochs) * (number of training samples) / (batch size) |
| "early_stopping_patience": 15, |
| "early_stopping_threshold": 0.000005, |
| // Utils |
| "seed": 2, |
| "data_seed": 1, |
| "load_best_model_at_end": true, |
| "metric_for_best_model": "eval_loss", |
| "greater_is_better": false, |
| "torch_compile": true, |
| "fp16": true, |
| "deepspeed_config": "_config_files/deepspeed_default.json", |
|
|
| // CodeCarbon Arguments |
| // |
| "codecarbon": true, |
| "tracker_project": "CrystaLLM-pi" |
| } |
|
|
