Doc Update

.github/workflows/python-package-conda.yml

@@ -16,9 +16,6 @@ jobs:
       with:
         environment-file: environment.yml
         activate-environment: test
-        create-args: >-
-          python=3.10
-          numpy
     - shell: bash -l {0}
       run: |
         pip install --upgrade keras

docs/source/conf.py

@@ -9,7 +9,7 @@
 project = 'miles-guess'
 copyright = '2024, MILES Group'
 author = 'MILES Group'
-release = '0.1'
+release = '2024.1.1'
 
 # -- General configuration ---------------------------------------------------
 # https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration

docs/source/index.rst

@@ -9,9 +9,11 @@ Welcome to miles-guess's documentation!
 .. toctree::
    :maxdepth: 2
    :caption: Contents:
-
-   modules.rst
 
+   install.rst
+   mlguess.rst
+   notebooks/classifier_example.ipynb
+   notebooks/regression_example.ipynb
 
 Indices and tables
 ==================

docs/source/install.rst

@@ -1,6 +1,73 @@
 .. install
 
 Install MILES GUESS
--------------------
+===================
+
+MILES GUESS supports Python 3.8 to 3.11. Support
+for newer versions of Python depends on the choice
+of deep learning model backend.
+
+The primary ML library dependency is keras 3. Install one
+of the keras 3 backends (tensorflow, pytorch, or jax).
+
+First, set up a base Python environment on
+your system. We highly recommend using miniconda or
+mambaforge to easily install all the dependencies.
+
+To install the stable version of the package:
+
+.. code-block:: bash
+
+    pip install miles-guess
+
+To use the latest developed version of the package,
+first download :
+
+.. code-block:: bash
+
+    git clone [email protected]:ai2es/miles-guess.git
+    cd miles-guess
+
+Next, build the environment for the package.
+
+For CPU-based systems:
+
+.. code-block:: bash
+
+    mamba env create -f environment.yml
+
+For GPU-based systems:
+
+.. code-block:: bash
+
+    mamba env create -f environment_casper.yml
+
+If you want to install miles-guess directly
+after building your environment run:
+
+.. code-block:: bash
+
+    pip install .
+
+Keras 3 Installation
+--------------------
+MILES GUESS depends on Keras 3 as its primary
+ML backend and through Keras 3 can support
+tensorflow, pytorch, or jax. The current version
+of tensorflow (2.15) will downgrade keras 3 to
+keras 2.15 upon installation. If you run into
+this issue, reinstall keras 3 by running the
+following command:
+
+.. code-block:: bash
+
+    pip install --upgrade keras
+
+
+
+
+
+
+
 
 

docs/source/mlguess.rst

@@ -8,6 +8,7 @@ Subpackages
    :maxdepth: 4
 
    mlguess.keras
+   mlguess.tests
    mlguess.torch
 
 Submodules

docs/source/mlguess.tests.rst

@@ -0,0 +1,45 @@
+mlguess.tests package
+=====================
+
+Submodules
+----------
+
+mlguess.tests.test\_environment module
+--------------------------------------
+
+.. automodule:: mlguess.tests.test_environment
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
+mlguess.tests.test\_layers module
+---------------------------------
+
+.. automodule:: mlguess.tests.test_layers
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
+mlguess.tests.test\_models module
+---------------------------------
+
+.. automodule:: mlguess.tests.test_models
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
+mlguess.tests.test\_pit module
+------------------------------
+
+.. automodule:: mlguess.tests.test_pit
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
+Module contents
+---------------
+
+.. automodule:: mlguess.tests
+   :members:
+   :undoc-members:
+   :show-inheritance:

docs/source/notebooks/classifier_example.ipynb

@@ -0,0 +1 @@
+../../../notebooks/classifier_example.ipynb

docs/source/notebooks/regression_example.ipynb

@@ -0,0 +1 @@
+../../../notebooks/regression_example.ipynb

environment_casper.yml

@@ -3,7 +3,7 @@ channels:
   - conda-forge
   - nvidia
 dependencies:
-  - python=3.10
+  - python=3.11
   - numpy=1.23.*
   - scipy
   - matplotlib

mlguess/keras/models_deprecated.py

@@ -9,7 +9,7 @@
 from tensorflow.keras.layers import Dense, LeakyReLU, GaussianNoise, Dropout
 from tensorflow.keras.optimizers import Adam, SGD
 from mlguess.keras.layers import DenseNormalGamma, DenseNormal
-from mlguess.keras.losses import EvidentialRegressionLoss, EvidentialRegressionCoupledLoss, GaussianNLL
+from mlguess.keras.losses import EvidentialRegressionLoss, EvidentialRegressionCoupledLoss, gaussian_nll
 from mlguess.keras.losses import DirichletEvidentialLoss
 from mlguess.keras.callbacks import ReportEpoch
 from imblearn.under_sampling import RandomUnderSampler
@@ -597,7 +597,7 @@ def build_neural_network(self, inputs, outputs):
             inputs (int): Number of input predictor variables
             outputs (int): Number of output predictor variables
         """
-        self.loss = GaussianNLL
+        self.loss = gaussian_nll
 
         nn_input = Input(shape=(inputs,), name="input")
         nn_model = nn_input

mlguess/torch/regression_losses.py

@@ -4,9 +4,9 @@
 import torch
 import torch.nn.functional as F
 
-
 tol = torch.finfo(torch.float32).eps
 
+
 def nig_nll(y, gamma, v, alpha, beta):
     """Implements Normal Inverse Gamma-Negative Log Likelihood for
        Deep Evidential Regression
@@ -16,13 +16,14 @@ def nig_nll(y, gamma, v, alpha, beta):
     """
     two_blambda = 2 * beta * (1 + v) + tol
     nll = 0.5 * torch.log(np.pi / (v + tol)) \
-            - alpha * torch.log(two_blambda + tol) \
-            + (alpha + 0.5) * torch.log(v * (y - gamma) ** 2 + two_blambda + tol) \
-            + torch.lgamma(alpha) \
-            - torch.lgamma(alpha + 0.5)
+          - alpha * torch.log(two_blambda + tol) \
+          + (alpha + 0.5) * torch.log(v * (y - gamma) ** 2 + two_blambda + tol) \
+          + torch.lgamma(alpha) \
+          - torch.lgamma(alpha + 0.5)
 
     return nll
 
+
 def nig_reg(y, gamma, v, alpha):
     """Implements Normal Inverse Gamma Regularizer for Deep Evidential
        Regression
@@ -34,6 +35,7 @@ def nig_reg(y, gamma, v, alpha):
     evi = 2 * v + alpha
     return error * evi
 
+
 def evidential_regression_loss(y, pred, coef=1.0):
     """Implements Evidential Regression Loss for Deep Evidential
        Regression
@@ -67,17 +69,18 @@ def modified_mse(gamma, nu, alpha, beta, target, reduction='mean'):
     Returns:
         [FloatTensor]: The loss value. 
     """
-    mse = (gamma-target)**2
+    mse = (gamma - target) ** 2
     c = get_mse_coef(gamma, nu, alpha, beta, target).detach()
-    mod_mse = mse*c
-    
-    if reduction == 'mean': 
+    mod_mse = mse * c
+
+    if reduction == 'mean':
         return mod_mse.mean()
     elif reduction == 'sum':
         return mod_mse.sum()
     else:
         return mod_mse
 
+
 def get_mse_coef(gamma, nu, alpha, beta, y):
     """
     Return the coefficient of the MSE loss for each prediction.
@@ -100,7 +103,7 @@ def get_mse_coef(gamma, nu, alpha, beta, y):
     nu_eff = check_mse_efficiency_nu(gamma, nu, alpha, beta, y)
     delta = (gamma - y).abs()
     min_bound = torch.min(nu_eff, alpha_eff).min()
-    c = (min_bound.sqrt()/(delta + tol)).detach()
+    c = (min_bound.sqrt() / (delta + tol)).detach()
     return torch.clip(c, min=False, max=1.)
 
 
@@ -123,7 +126,7 @@ def check_mse_efficiency_alpha(nu, alpha, beta):
         where f => the NLL loss (BayesianDTI.loss.MarginalLikelihood)
 
     """
-    right = (torch.exp((torch.digamma(alpha+0.5)-torch.digamma(alpha))) - 1)*2*beta*(1+nu) / (nu + 1e-8)
+    right = (torch.exp((torch.digamma(alpha + 0.5) - torch.digamma(alpha))) - 1) * 2 * beta * (1 + nu) / (nu + 1e-8)
     return right.detach()
 
 
@@ -161,9 +164,10 @@ class EvidentialMarginalLikelihood(torch.nn.modules.loss._Loss):
     Reference: https://www.mit.edu/~amini/pubs/pdf/deep-evidential-regression.pdf
     Source: https://github.com/deargen/MT-ENet/tree/468822188f52e517b1ee8e386eea607b2b7d8829
     """
+
     def __init__(self, size_average=None, reduce=None, reduction: str = 'mean'):
         super(EvidentialMarginalLikelihood, self).__init__(size_average, reduce, reduction)
-    
+
     def forward(self, gamma: torch.Tensor, nu: torch.Tensor, alpha: torch.Tensor, beta: torch.Tensor,
                 target: torch.Tensor) -> torch.Tensor:
         """
@@ -176,25 +180,21 @@ def forward(self, gamma: torch.Tensor, nu: torch.Tensor, alpha: torch.Tensor, be
 
         Return:
             (Tensor) Negative log marginal likelihood of EvidentialNet
-                p(y|m) = Student-t(y; gamma, (beta(1+nu))/(nu*alpha) , 2*alpha)
-                then, the negative log likelihood is (CAUTION QUITE COMPLEX!)
-                NLL = -log(p(y|m)) =
-                    log(3.14/nu)*0.5 - alpha*log(2*beta*(1 + nu)) + (alpha + 0.5)*log( nu(target - gamma)^2 + 2*beta(1 + nu) )
-                    + log(GammaFunc(alpha)/GammaFunc(alpha + 0.5))
+
         """
         pi = torch.tensor(np.pi)
-        x1 = torch.log(pi/(nu + tol))*0.5
-        x2 = -alpha*torch.log(2.*beta*(1.+ nu) + tol)
-        x3 = (alpha + 0.5)*torch.log( nu*(target - gamma)**2 + 2.*beta*(1. + nu) + tol)
+        x1 = torch.log(pi / (nu + tol)) * 0.5
+        x2 = -alpha * torch.log(2. * beta * (1. + nu) + tol)
+        x3 = (alpha + 0.5) * torch.log(nu * (target - gamma) ** 2 + 2. * beta * (1. + nu) + tol)
         x4 = torch.lgamma(alpha + tol) - torch.lgamma(alpha + 0.5 + tol)
-        if self.reduction == 'mean': 
+        if self.reduction == 'mean':
             return (x1 + x2 + x3 + x4).mean()
         elif self.reduction == 'sum':
             return (x1 + x2 + x3 + x4).sum()
         else:
             return x1 + x2 + x3 + x4
 
-    
+
 class EvidenceRegularizer(torch.nn.modules.loss._Loss):
     """
     Regularization for the regression prior network.
@@ -203,10 +203,11 @@ class EvidenceRegularizer(torch.nn.modules.loss._Loss):
     Reference: https://www.mit.edu/~amini/pubs/pdf/deep-evidential-regression.pdf
     Source: https://github.com/deargen/MT-ENet/tree/468822188f52e517b1ee8e386eea607b2b7d8829
     """
+
     def __init__(self, size_average=None, reduce=None, reduction: str = 'mean', factor=0.1):
         super(EvidenceRegularizer, self).__init__(size_average, reduce, reduction)
         self.factor = factor
-    
+
     def forward(self, gamma: torch.Tensor, nu: torch.Tensor, alpha: torch.Tensor,
                 target: torch.Tensor) -> torch.Tensor:
         """
@@ -218,17 +219,15 @@ def forward(self, gamma: torch.Tensor, nu: torch.Tensor, alpha: torch.Tensor,
 
         Return:
             (Tensor) prior network regularization
-            Loss = |y - gamma|*(2*nu + alpha) * factor
-
         """
-        loss_value =  torch.abs(target - gamma)*(2*nu + alpha) * self.factor
-        if self.reduction == 'mean': 
+        loss_value = torch.abs(target - gamma) * (2 * nu + alpha) * self.factor
+        if self.reduction == 'mean':
             return loss_value.mean()
         elif self.reduction == 'sum':
             return loss_value.sum()
         else:
             return loss_value
-    
+
 
 class GaussianNLL(torch.nn.modules.loss._Loss):
     """
@@ -237,15 +236,16 @@ class GaussianNLL(torch.nn.modules.loss._Loss):
     Reference: https://www.mit.edu/~amini/pubs/pdf/deep-evidential-regression.pdf
     Source: https://github.com/deargen/MT-ENet/tree/468822188f52e517b1ee8e386eea607b2b7d8829
     """
+
     def __init__(self, size_average=None, reduce=None, reduction: str = 'mean'):
         super(GaussianNLL, self).__init__(size_average, reduce, reduction)
-    
+
     def forward(self, input_mu: torch.Tensor, input_std: torch.Tensor,
                 target: torch.Tensor) -> torch.Tensor:
-        x1 = 0.5*torch.log(2*np.pi*input_std*input_std)
-        x2 = 0.5/(input_std**2)*((target - input_mu)**2)
-        
+        x1 = 0.5 * torch.log(2 * np.pi * input_std * input_std)
+        x2 = 0.5 / (input_std ** 2) * ((target - input_mu) ** 2)
+
         if self.reduction == 'mean':
             return torch.mean(x1 + x2)
         elif self.reduction == 'sum':
-            return torch.sum(x1 + x2)
+            return torch.sum(x1 + x2)