wavedl 1.4.6__tar.gz → 1.5.0__tar.gz

{wavedl-1.4.6/src/wavedl.egg-info → wavedl-1.5.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: wavedl
-Version: 1.4.6
+Version: 1.5.0
 Summary: A Scalable Deep Learning Framework for Wave-Based Inverse Problems
 Author: Ductho Le
 License: MIT
@@ -113,14 +113,12 @@ Train on datasets larger than RAM:
 </td>
 <td width="50%" valign="top">
 
-**🧠 One-Line Model Registration**
+**🧠 Models? We've Got Options**
 
-Plug in any architecture:
-```python
-@register_model("my_net")
-class MyNet(BaseModel): ...
-```
-Design your model. Register with one line.
+38 architectures, ready to go:
+- CNNs, ResNets, ViTs, EfficientNets...
+- All adapted for regression
+- [Add your own](#adding-custom-models) in one line
 
 </td>
 </tr>
@@ -137,12 +135,12 @@ Multi-GPU training without the pain:
 </td>
 <td width="50%" valign="top">
 
-**📊 Publish-Ready Output**
+**🔬 Physics-Constrained Training**
 
-Results go straight to your paper:
-- 11 diagnostic plots with LaTeX styling
-- Multi-format export (PNG, PDF, SVG, ...)
-- MAE in physical units per parameter
+Make your model respect the laws:
+- Enforce bounds, positivity, equations
+- Simple expression syntax or Python
+- [Custom constraints](#physical-constraints) for various laws
 
 </td>
 </tr>
@@ -383,7 +381,7 @@ WaveDL/
 ├── configs/                      # YAML config templates
 ├── examples/                     # Ready-to-run examples
 ├── notebooks/                    # Jupyter notebooks
-├── unit_tests/                   # Pytest test suite (704 tests)
+├── unit_tests/                   # Pytest test suite (725 tests)
 │
 ├── pyproject.toml                # Package config, dependencies
 ├── CHANGELOG.md                  # Version history
@@ -727,6 +725,104 @@ seed: 2025
 
 </details>
 
+<details>
+<summary><b>Physical Constraints</b> — Enforce Physics During Training</summary>
+
+Add penalty terms to the loss function to enforce physical laws:
+
+```
+Total Loss = Data Loss + weight × penalty(violation)
+```
+
+### Expression Constraints
+
+```bash
+# Positivity
+--constraint "y0 > 0"
+
+# Bounds
+--constraint "y0 >= 0" "y0 <= 1"
+
+# Equations (penalize deviations from zero)
+--constraint "y2 - y0 * y1"
+
+# Input-dependent constraints
+--constraint "y0 - 2*x[0]"
+
+# Multiple constraints with different weights
+--constraint "y0 > 0" "y1 - y2" --constraint_weight 0.1 1.0
+```
+
+### Custom Python Constraints
+
+For complex physics (matrix operations, implicit equations):
+
+```python
+# my_constraint.py
+import torch
+
+def constraint(pred, inputs=None):
+    """
+    Args:
+        pred:   (batch, num_outputs)
+        inputs: (batch, features) or (batch, C, H, W) or (batch, C, D, H, W)
+    Returns:
+        (batch,) — violation per sample (0 = satisfied)
+    """
+    # Outputs (same for all data types)
+    y0, y1, y2 = pred[:, 0], pred[:, 1], pred[:, 2]
+
+    # Inputs — Tabular: (batch, features)
+    # x0 = inputs[:, 0]                    # Feature 0
+    # x_sum = inputs.sum(dim=1)            # Sum all features
+
+    # Inputs — Images: (batch, C, H, W)
+    # pixel = inputs[:, 0, 3, 5]           # Pixel at (3,5), channel 0
+    # img_mean = inputs.mean(dim=(1,2,3))  # Mean over C,H,W
+
+    # Inputs — 3D Volumes: (batch, C, D, H, W)
+    # voxel = inputs[:, 0, 2, 3, 5]        # Voxel at (2,3,5), channel 0
+
+    # Example constraints:
+    # return y2 - y0 * y1                                    # Wave equation
+    # return y0 - 2 * inputs[:, 0]                           # Output = 2×input
+    # return inputs[:, 0, 3, 5] * y0 + inputs[:, 0, 6, 7] * y1  # Mixed
+
+    return y0 - y1 * y2
+```
+
+```bash
+--constraint_file my_constraint.py --constraint_weight 1.0
+```
+
+---
+
+### Reference
+
+| Argument | Default | Description |
+|----------|---------|-------------|
+| `--constraint` | — | Expression(s): `"y0 > 0"`, `"y0 - y1*y2"` |
+| `--constraint_file` | — | Python file with `constraint(pred, inputs)` |
+| `--constraint_weight` | `0.1` | Penalty weight(s) |
+| `--constraint_reduction` | `mse` | `mse` (squared) or `mae` (linear) |
+
+#### Expression Syntax
+
+| Variable | Meaning |
+|----------|---------|
+| `y0`, `y1`, ... | Model outputs |
+| `x[0]`, `x[1]`, ... | Input values (1D tabular) |
+| `x[i,j]`, `x[i,j,k]` | Input values (2D/3D: images, volumes) |
+| `x_mean`, `x_sum`, `x_max`, `x_min`, `x_std` | Input aggregates |
+
+**Operators:** `+`, `-`, `*`, `/`, `**`, `>`, `<`, `>=`, `<=`, `==`
+
+**Functions:** `sin`, `cos`, `exp`, `log`, `sqrt`, `sigmoid`, `softplus`, `tanh`, `relu`, `abs`
+
+</details>
+
+
+
 <details>
 <summary><b>Hyperparameter Search (HPO)</b></summary>
 
@@ -766,7 +862,7 @@ accelerate launch -m wavedl.train --data_path train.npz --model cnn --lr 3.2e-4
 | Schedulers | [all 8](#learning-rate-schedulers) | `--schedulers X Y` |
 | Losses | [all 6](#loss-functions) | `--losses X Y` |
 | Learning rate | 1e-5 → 1e-2 | (always searched) |
-| Batch size | 64, 128, 256, 512 | (always searched) |
+| Batch size | 16, 32, 64, 128 | (always searched) |
 
 **Quick Mode** (`--quick`):
 - Uses minimal defaults: cnn + adamw + plateau + mse
@@ -938,12 +1034,12 @@ The `examples/` folder contains a **complete, ready-to-run example** for **mater
 ```bash
 # Run inference on the example data
 python -m wavedl.test --checkpoint ./examples/elastic_cnn_example/best_checkpoint \
-  --data_path ./examples/elastic_cnn_example/Test_data_100.mat \
+  --data_path ./examples/elastic_cnn_example/Test_data_500.mat \
   --plot --save_predictions --output_dir ./examples/elastic_cnn_example/test_results
 
 # Export to ONNX (already included as model.onnx)
 python -m wavedl.test --checkpoint ./examples/elastic_cnn_example/best_checkpoint \
-  --data_path ./examples/elastic_cnn_example/Test_data_100.mat \
+  --data_path ./examples/elastic_cnn_example/Test_data_500.mat \
   --export onnx --export_path ./examples/elastic_cnn_example/model.onnx
 ```
 
@@ -952,7 +1048,7 @@ python -m wavedl.test --checkpoint ./examples/elastic_cnn_example/best_checkpoin
 | File | Description |
 |------|-------------|
 | `best_checkpoint/` | Pre-trained CNN checkpoint |
-| `Test_data_100.mat` | 100 sample test set (500×500 dispersion curves → *h*, √(*E*/ρ), *ν*) |
+| `Test_data_500.mat` | 500 sample test set (500×500 dispersion curves → *h*, √(*E*/ρ), *ν*) |
 | `model.onnx` | ONNX export with embedded de-normalization |
 | `training_history.csv` | Epoch-by-epoch training metrics (loss, R², LR, etc.) |
 | `training_curves.png` | Training/validation loss and learning rate plot |
@@ -963,7 +1059,7 @@ python -m wavedl.test --checkpoint ./examples/elastic_cnn_example/best_checkpoin
 
 <p align="center">
   <img src="examples/elastic_cnn_example/training_curves.png" alt="Training curves" width="600"><br>
-  <em>Training and validation loss over 162 epochs with learning rate schedule</em>
+  <em>Training and validation loss over 227 epochs with <code>onecycle</code> learning rate schedule</em>
 </p>
 
 **Inference Results:**

{wavedl-1.4.6 → wavedl-1.5.0}/README.md

@@ -68,14 +68,12 @@ Train on datasets larger than RAM:
 </td>
 <td width="50%" valign="top">
 
-**🧠 One-Line Model Registration**
+**🧠 Models? We've Got Options**
 
-Plug in any architecture:
-```python
-@register_model("my_net")
-class MyNet(BaseModel): ...
-```
-Design your model. Register with one line.
+38 architectures, ready to go:
+- CNNs, ResNets, ViTs, EfficientNets...
+- All adapted for regression
+- [Add your own](#adding-custom-models) in one line
 
 </td>
 </tr>
@@ -92,12 +90,12 @@ Multi-GPU training without the pain:
 </td>
 <td width="50%" valign="top">
 
-**📊 Publish-Ready Output**
+**🔬 Physics-Constrained Training**
 
-Results go straight to your paper:
-- 11 diagnostic plots with LaTeX styling
-- Multi-format export (PNG, PDF, SVG, ...)
-- MAE in physical units per parameter
+Make your model respect the laws:
+- Enforce bounds, positivity, equations
+- Simple expression syntax or Python
+- [Custom constraints](#physical-constraints) for various laws
 
 </td>
 </tr>
@@ -338,7 +336,7 @@ WaveDL/
 ├── configs/                      # YAML config templates
 ├── examples/                     # Ready-to-run examples
 ├── notebooks/                    # Jupyter notebooks
-├── unit_tests/                   # Pytest test suite (704 tests)
+├── unit_tests/                   # Pytest test suite (725 tests)
 │
 ├── pyproject.toml                # Package config, dependencies
 ├── CHANGELOG.md                  # Version history
@@ -682,6 +680,104 @@ seed: 2025
 
 </details>
 
+<details>
+<summary><b>Physical Constraints</b> — Enforce Physics During Training</summary>
+
+Add penalty terms to the loss function to enforce physical laws:
+
+```
+Total Loss = Data Loss + weight × penalty(violation)
+```
+
+### Expression Constraints
+
+```bash
+# Positivity
+--constraint "y0 > 0"
+
+# Bounds
+--constraint "y0 >= 0" "y0 <= 1"
+
+# Equations (penalize deviations from zero)
+--constraint "y2 - y0 * y1"
+
+# Input-dependent constraints
+--constraint "y0 - 2*x[0]"
+
+# Multiple constraints with different weights
+--constraint "y0 > 0" "y1 - y2" --constraint_weight 0.1 1.0
+```
+
+### Custom Python Constraints
+
+For complex physics (matrix operations, implicit equations):
+
+```python
+# my_constraint.py
+import torch
+
+def constraint(pred, inputs=None):
+    """
+    Args:
+        pred:   (batch, num_outputs)
+        inputs: (batch, features) or (batch, C, H, W) or (batch, C, D, H, W)
+    Returns:
+        (batch,) — violation per sample (0 = satisfied)
+    """
+    # Outputs (same for all data types)
+    y0, y1, y2 = pred[:, 0], pred[:, 1], pred[:, 2]
+
+    # Inputs — Tabular: (batch, features)
+    # x0 = inputs[:, 0]                    # Feature 0
+    # x_sum = inputs.sum(dim=1)            # Sum all features
+
+    # Inputs — Images: (batch, C, H, W)
+    # pixel = inputs[:, 0, 3, 5]           # Pixel at (3,5), channel 0
+    # img_mean = inputs.mean(dim=(1,2,3))  # Mean over C,H,W
+
+    # Inputs — 3D Volumes: (batch, C, D, H, W)
+    # voxel = inputs[:, 0, 2, 3, 5]        # Voxel at (2,3,5), channel 0
+
+    # Example constraints:
+    # return y2 - y0 * y1                                    # Wave equation
+    # return y0 - 2 * inputs[:, 0]                           # Output = 2×input
+    # return inputs[:, 0, 3, 5] * y0 + inputs[:, 0, 6, 7] * y1  # Mixed
+
+    return y0 - y1 * y2
+```
+
+```bash
+--constraint_file my_constraint.py --constraint_weight 1.0
+```
+
+---
+
+### Reference
+
+| Argument | Default | Description |
+|----------|---------|-------------|
+| `--constraint` | — | Expression(s): `"y0 > 0"`, `"y0 - y1*y2"` |
+| `--constraint_file` | — | Python file with `constraint(pred, inputs)` |
+| `--constraint_weight` | `0.1` | Penalty weight(s) |
+| `--constraint_reduction` | `mse` | `mse` (squared) or `mae` (linear) |
+
+#### Expression Syntax
+
+| Variable | Meaning |
+|----------|---------|
+| `y0`, `y1`, ... | Model outputs |
+| `x[0]`, `x[1]`, ... | Input values (1D tabular) |
+| `x[i,j]`, `x[i,j,k]` | Input values (2D/3D: images, volumes) |
+| `x_mean`, `x_sum`, `x_max`, `x_min`, `x_std` | Input aggregates |
+
+**Operators:** `+`, `-`, `*`, `/`, `**`, `>`, `<`, `>=`, `<=`, `==`
+
+**Functions:** `sin`, `cos`, `exp`, `log`, `sqrt`, `sigmoid`, `softplus`, `tanh`, `relu`, `abs`
+
+</details>
+
+
+
 <details>
 <summary><b>Hyperparameter Search (HPO)</b></summary>
 
@@ -721,7 +817,7 @@ accelerate launch -m wavedl.train --data_path train.npz --model cnn --lr 3.2e-4
 | Schedulers | [all 8](#learning-rate-schedulers) | `--schedulers X Y` |
 | Losses | [all 6](#loss-functions) | `--losses X Y` |
 | Learning rate | 1e-5 → 1e-2 | (always searched) |
-| Batch size | 64, 128, 256, 512 | (always searched) |
+| Batch size | 16, 32, 64, 128 | (always searched) |
 
 **Quick Mode** (`--quick`):
 - Uses minimal defaults: cnn + adamw + plateau + mse
@@ -893,12 +989,12 @@ The `examples/` folder contains a **complete, ready-to-run example** for **mater
 ```bash
 # Run inference on the example data
 python -m wavedl.test --checkpoint ./examples/elastic_cnn_example/best_checkpoint \
-  --data_path ./examples/elastic_cnn_example/Test_data_100.mat \
+  --data_path ./examples/elastic_cnn_example/Test_data_500.mat \
   --plot --save_predictions --output_dir ./examples/elastic_cnn_example/test_results
 
 # Export to ONNX (already included as model.onnx)
 python -m wavedl.test --checkpoint ./examples/elastic_cnn_example/best_checkpoint \
-  --data_path ./examples/elastic_cnn_example/Test_data_100.mat \
+  --data_path ./examples/elastic_cnn_example/Test_data_500.mat \
   --export onnx --export_path ./examples/elastic_cnn_example/model.onnx
 ```
 
@@ -907,7 +1003,7 @@ python -m wavedl.test --checkpoint ./examples/elastic_cnn_example/best_checkpoin
 | File | Description |
 |------|-------------|
 | `best_checkpoint/` | Pre-trained CNN checkpoint |
-| `Test_data_100.mat` | 100 sample test set (500×500 dispersion curves → *h*, √(*E*/ρ), *ν*) |
+| `Test_data_500.mat` | 500 sample test set (500×500 dispersion curves → *h*, √(*E*/ρ), *ν*) |
 | `model.onnx` | ONNX export with embedded de-normalization |
 | `training_history.csv` | Epoch-by-epoch training metrics (loss, R², LR, etc.) |
 | `training_curves.png` | Training/validation loss and learning rate plot |
@@ -918,7 +1014,7 @@ python -m wavedl.test --checkpoint ./examples/elastic_cnn_example/best_checkpoin
 
 <p align="center">
   <img src="examples/elastic_cnn_example/training_curves.png" alt="Training curves" width="600"><br>
-  <em>Training and validation loss over 162 epochs with learning rate schedule</em>
+  <em>Training and validation loss over 227 epochs with <code>onecycle</code> learning rate schedule</em>
 </p>
 
 **Inference Results:**

{wavedl-1.4.6 → wavedl-1.5.0}/src/wavedl/__init__.py

@@ -18,7 +18,7 @@ For inference:
     # or: python -m wavedl.test --checkpoint best_checkpoint --data_path test.npz
 """
 
-__version__ = "1.4.6"
+__version__ = "1.5.0"
 __author__ = "Ductho Le"
 __email__ = "ductho.le@outlook.com"
 

{wavedl-1.4.6 → wavedl-1.5.0}/src/wavedl/hpo.py

@@ -89,7 +89,8 @@ def create_objective(args):
         # Suggest hyperparameters
         model = trial.suggest_categorical("model", models)
         lr = trial.suggest_float("lr", 1e-5, 1e-2, log=True)
-        batch_size = trial.suggest_categorical("batch_size", [64, 128, 256, 512])
+        batch_sizes = args.batch_sizes or [16, 32, 64, 128]
+        batch_size = trial.suggest_categorical("batch_size", batch_sizes)
         optimizer = trial.suggest_categorical("optimizer", optimizers)
         scheduler = trial.suggest_categorical("scheduler", schedulers)
         loss = trial.suggest_categorical("loss", losses)
@@ -317,6 +318,13 @@ Examples:
         default=None,
         help=f"Losses to search (default: {DEFAULT_LOSSES})",
     )
+    parser.add_argument(
+        "--batch_sizes",
+        type=int,
+        nargs="+",
+        default=None,
+        help="Batch sizes to search (default: 16 32 64 128)",
+    )
 
     # Training settings for each trial
     parser.add_argument(

{wavedl-1.4.6 → wavedl-1.5.0}/src/wavedl/train.py

@@ -375,6 +375,36 @@ def parse_args() -> argparse.Namespace:
         help=argparse.SUPPRESS,  # Hidden: use --precision instead
     )
 
+    # Physical Constraints
+    parser.add_argument(
+        "--constraint",
+        type=str,
+        nargs="+",
+        default=[],
+        help="Soft constraint expressions: 'y0 - y1*y2' (penalize violations)",
+    )
+
+    parser.add_argument(
+        "--constraint_file",
+        type=str,
+        default=None,
+        help="Python file with constraint(pred, inputs) function",
+    )
+    parser.add_argument(
+        "--constraint_weight",
+        type=float,
+        nargs="+",
+        default=[0.1],
+        help="Weight(s) for soft constraints (one per constraint, or single shared weight)",
+    )
+    parser.add_argument(
+        "--constraint_reduction",
+        type=str,
+        default="mse",
+        choices=["mse", "mae"],
+        help="Reduction mode for constraint penalties",
+    )
+
     # Logging
     parser.add_argument(
         "--wandb", action="store_true", help="Enable Weights & Biases logging"
@@ -553,7 +583,7 @@ def main():
         return
 
     # ==========================================================================
-    # 1. SYSTEM INITIALIZATION
+    # SYSTEM INITIALIZATION
     # ==========================================================================
     # Initialize Accelerator for DDP and mixed precision
     accelerator = Accelerator(
@@ -609,7 +639,7 @@ def main():
             )
 
     # ==========================================================================
-    # 2. DATA & MODEL LOADING
+    # DATA & MODEL LOADING
     # ==========================================================================
     train_dl, val_dl, scaler, in_shape, out_dim = prepare_data(
         args, logger, accelerator, cache_dir=args.output_dir
@@ -663,7 +693,7 @@ def main():
                 )
 
     # ==========================================================================
-    # 2.5. OPTIMIZER, SCHEDULER & LOSS CONFIGURATION
+    # OPTIMIZER, SCHEDULER & LOSS CONFIGURATION
     # ==========================================================================
     # Parse comma-separated arguments with validation
     try:
@@ -707,6 +737,43 @@ def main():
     # Move criterion to device (important for WeightedMSELoss buffer)
     criterion = criterion.to(accelerator.device)
 
+    # ==========================================================================
+    # PHYSICAL CONSTRAINTS INTEGRATION
+    # ==========================================================================
+    from wavedl.utils.constraints import (
+        PhysicsConstrainedLoss,
+        build_constraints,
+    )
+
+    # Build soft constraints
+    soft_constraints = build_constraints(
+        expressions=args.constraint,
+        file_path=args.constraint_file,
+        reduction=args.constraint_reduction,
+    )
+
+    # Wrap criterion with PhysicsConstrainedLoss if we have soft constraints
+    if soft_constraints:
+        # Pass output scaler so constraints can be evaluated in physical space
+        output_mean = scaler.mean_ if hasattr(scaler, "mean_") else None
+        output_std = scaler.scale_ if hasattr(scaler, "scale_") else None
+        criterion = PhysicsConstrainedLoss(
+            criterion,
+            soft_constraints,
+            weights=args.constraint_weight,
+            output_mean=output_mean,
+            output_std=output_std,
+        )
+        if accelerator.is_main_process:
+            logger.info(
+                f"   🔬 Physical constraints: {len(soft_constraints)} constraint(s) "
+                f"with weight(s) {args.constraint_weight}"
+            )
+            if output_mean is not None:
+                logger.info(
+                    "   📐 Constraints evaluated in physical space (denormalized)"
+                )
+
     # Track if scheduler should step per batch (OneCycleLR) or per epoch
     scheduler_step_per_batch = not is_epoch_based(args.scheduler)
 
@@ -762,7 +829,7 @@ def main():
         )
 
     # ==========================================================================
-    # 3. AUTO-RESUME / RESUME FROM CHECKPOINT
+    # AUTO-RESUME / RESUME FROM CHECKPOINT
     # ==========================================================================
     start_epoch = 0
     best_val_loss = float("inf")
@@ -818,7 +885,7 @@ def main():
             raise FileNotFoundError(f"Checkpoint not found: {args.resume}")
 
     # ==========================================================================
-    # 4. PHYSICAL METRIC SETUP
+    # PHYSICAL METRIC SETUP
     # ==========================================================================
     # Physical MAE = normalized MAE * scaler.scale_
     phys_scale = torch.tensor(
@@ -826,7 +893,7 @@ def main():
     )
 
     # ==========================================================================
-    # 5. TRAINING LOOP
+    # TRAINING LOOP
     # ==========================================================================
     # Dynamic console header
     if accelerator.is_main_process:

{wavedl-1.4.6 → wavedl-1.5.0}/src/wavedl/utils/__init__.py

@@ -15,6 +15,12 @@ from .config import (
     save_config,
     validate_config,
 )
+from .constraints import (
+    ExpressionConstraint,
+    FileConstraint,
+    PhysicsConstrainedLoss,
+    build_constraints,
+)
 from .cross_validation import (
     CVDataset,
     run_cross_validation,
@@ -91,8 +97,11 @@ __all__ = [
     "FIGURE_WIDTH_INCH",
     "FONT_SIZE_TEXT",
     "FONT_SIZE_TICKS",
+    # Constraints
     "CVDataset",
     "DataSource",
+    "ExpressionConstraint",
+    "FileConstraint",
     "HDF5Source",
     "LogCoshLoss",
     "MATSource",
@@ -101,10 +110,12 @@ __all__ = [
     # Metrics
     "MetricTracker",
     "NPZSource",
+    "PhysicsConstrainedLoss",
     "WeightedMSELoss",
     # Distributed
     "broadcast_early_stop",
     "broadcast_value",
+    "build_constraints",
     "calc_pearson",
     "calc_per_target_r2",
     "configure_matplotlib_style",

{wavedl-1.4.6 → wavedl-1.5.0}/src/wavedl/utils/config.py

@@ -306,6 +306,16 @@ def validate_config(
         # Config
         "config",
         "list_models",
+        # Physical Constraints
+        "constraint",
+        "bounds",
+        "constraint_file",
+        "constraint_weight",
+        "constraint_reduction",
+        "positive",
+        "output_bounds",
+        "output_transform",
+        "output_formula",
         # Metadata (internal)
         "_metadata",
     }