[MRG] (f)gw barycenter solvers new features and cleaning

RELEASES.md

@@ -17,6 +17,8 @@
 + Add KL loss to all semi-relaxed (Fused) Gromov-Wasserstein solvers (PR #559)
 + Further upgraded unbalanced OT solvers for more flexibility and future use (PR #551)
 + New API function `ot.solve_sample` for solving OT problems from empirical samples (PR #563)
++ Add `stop_criterion` feature to (un)regularized (f)gw barycenter solvers (PR #578)
++ Add `fixed_structure` and `fixed_features` to entropic fgw barycenter solver (PR #578)
 
 #### Closed issues
 - Fix line search evaluating cost outside of the interpolation range (Issue #502, PR #504)

ot/gromov/_bregman.py

@@ -15,7 +15,7 @@
 import warnings
 
 from ..bregman import sinkhorn
-from ..utils import dist, list_to_array, check_random_state, unif
+from ..utils import dist, UndefinedParameter, list_to_array, check_random_state, unif
 from ..backend import get_backend
 
 from ._utils import init_matrix, gwloss, gwggrad
@@ -345,8 +345,9 @@ def entropic_gromov_wasserstein2(
 
 def entropic_gromov_barycenters(
         N, Cs, ps=None, p=None, lambdas=None, loss_fun='square_loss',
-        epsilon=0.1, symmetric=True, max_iter=1000, tol=1e-9, warmstartT=False,
-        verbose=False, log=False, init_C=None, random_state=None, **kwargs):
+        epsilon=0.1, symmetric=True, max_iter=1000, tol=1e-9,
+        stop_criterion='barycenter', warmstartT=False, verbose=False,
+        log=False, init_C=None, random_state=None, **kwargs):
     r"""
     Returns the Gromov-Wasserstein barycenters of `S` measured similarity matrices :math:`(\mathbf{C}_s)_{1 \leq s \leq S}`
     estimated using Gromov-Wasserstein transports from Sinkhorn projections.
@@ -388,6 +389,10 @@ def entropic_gromov_barycenters(
         Max number of iterations
     tol : float, optional
         Stop threshold on error (>0)
+    stop_criterion : str, optional. Default is 'barycenter'.
+        Convergence criterion taking values in ['barycenter', 'loss']. If set to 'barycenter'
+        uses absolute norm variations of estimated barycenters. Else if set to 'loss'
+        uses the relative variations of the loss.
     warmstartT: bool, optional
         Either to perform warmstart of transport plans in the successive
         gromov-wasserstein transport problems.
@@ -407,7 +412,11 @@ def entropic_gromov_barycenters(
     C : array-like, shape (`N`, `N`)
         Similarity matrix in the barycenter space (permutated arbitrarily)
     log : dict
-        Log dictionary of error during iterations. Return only if `log=True` in parameters.
+        Only returned when log=True. It contains the keys:
+
+        - :math:`\mathbf{T}`: list of (`N`, `ns`) transport matrices
+        - :math:`\mathbf{p}`: (`N`,) barycenter weights
+        - values used in convergence evaluation.
 
     References
     ----------
@@ -418,6 +427,9 @@ def entropic_gromov_barycenters(
     if loss_fun not in ('square_loss', 'kl_loss'):
         raise ValueError(f"Unknown `loss_fun='{loss_fun}'`. Use one of: {'square_loss', 'kl_loss'}.")
 
+    if stop_criterion not in ['barycenter', 'loss']:
+        raise ValueError(f"Unknown `stop_criterion='{stop_criterion}'`. Use one of: {'barycenter', 'loss'}.")
+
     Cs = list_to_array(*Cs)
     arr = [*Cs]
     if ps is not None:
@@ -446,45 +458,75 @@ def entropic_gromov_barycenters(
         C = init_C
 
     cpt = 0
-    err = 1
-
-    error = []
+    err = 1e15  # either the error on 'barycenter' or 'loss'
 
     if warmstartT:
         T = [None] * S
 
+    if stop_criterion == 'barycenter':
+        inner_log = False
+    else:
+        inner_log = True
+        curr_loss = 1e15
+
+    if log:
+        log_ = {}
+        log_['err'] = []
+        if stop_criterion == 'loss':
+            log_['loss'] = []
+
     while (err > tol) and (cpt < max_iter):
-        Cprev = C
+        if stop_criterion == 'barycenter':
+            Cprev = C
+        else:
+            prev_loss = curr_loss
+
+        # get transport plans
         if warmstartT:
-            T = [entropic_gromov_wasserstein(
+            res = [entropic_gromov_wasserstein(
                 C, Cs[s], p, ps[s], loss_fun, epsilon, symmetric, T[s],
-                max_iter, 1e-4, verbose=verbose, log=False, **kwargs) for s in range(S)]
+                max_iter, 1e-4, verbose=verbose, log=inner_log, **kwargs) for s in range(S)]
         else:
-            T = [entropic_gromov_wasserstein(
+            res = [entropic_gromov_wasserstein(
                 C, Cs[s], p, ps[s], loss_fun, epsilon, symmetric, None,
-                max_iter, 1e-4, verbose=verbose, log=False, **kwargs) for s in range(S)]
+                max_iter, 1e-4, verbose=verbose, log=inner_log, **kwargs) for s in range(S)]
+        if stop_criterion == 'barycenter':
+            T = res
+        else:
+            T = [output[0] for output in res]
+            curr_loss = np.sum([output[1]['gw_dist'] for output in res])
 
+        # update barycenters
         if loss_fun == 'square_loss':
             C = update_square_loss(p, lambdas, T, Cs, nx)
         elif loss_fun == 'kl_loss':
             C = update_kl_loss(p, lambdas, T, Cs, nx)
 
-        if cpt % 10 == 0:
-            # we can speed up the process by checking for the error only all
-            # the 10th iterations
+        # update convergence criterion
+        if stop_criterion == 'barycenter':
             err = nx.norm(C - Cprev)
-            error.append(err)
+            if log:
+                log_['err'].append(err)
 
-            if verbose:
-                if cpt % 200 == 0:
-                    print('{:5s}|{:12s}'.format(
-                        'It.', 'Err') + '\n' + '-' * 19)
-                print('{:5d}|{:8e}|'.format(cpt, err))
+        else:
+            err = abs(curr_loss - prev_loss) / prev_loss if prev_loss != 0. else np.nan
+            if log:
+                log_['loss'].append(curr_loss)
+                log_['err'].append(err)
+
+        if verbose:
+            if cpt % 200 == 0:
+                print('{:5s}|{:12s}'.format(
+                    'It.', 'Err') + '\n' + '-' * 19)
+            print('{:5d}|{:8e}|'.format(cpt, err))
 
         cpt += 1
 
     if log:
-        return C, {"err": error}
+        log_['T'] = T
+        log_['p'] = p
+
+        return C, log_
     else:
         return C
 
@@ -838,8 +880,9 @@ def entropic_fused_gromov_wasserstein2(
 def entropic_fused_gromov_barycenters(
         N, Ys, Cs, ps=None, p=None, lambdas=None, loss_fun='square_loss',
         epsilon=0.1, symmetric=True, alpha=0.5, max_iter=1000, tol=1e-9,
-        warmstartT=False, verbose=False, log=False, init_C=None, init_Y=None,
-        random_state=None, **kwargs):
+        stop_criterion='barycenter', warmstartT=False, verbose=False,
+        log=False, init_C=None, init_Y=None, fixed_structure=False,
+        fixed_features=False, random_state=None, **kwargs):
     r"""
     Returns the Fused Gromov-Wasserstein barycenters of `S` measurable networks with node features :math:`(\mathbf{C}_s, \mathbf{Y}_s, \mathbf{p}_s)_{1 \leq s \leq S}`
     estimated using Fused Gromov-Wasserstein transports from Sinkhorn projections.
@@ -886,6 +929,10 @@ def entropic_fused_gromov_barycenters(
         Max number of iterations
     tol : float, optional
         Stop threshold on error (>0)
+    stop_criterion : str, optional. Default is 'barycenter'.
+        Stop criterion taking values in ['barycenter', 'loss']. If set to 'barycenter'
+        uses absolute norm variations of estimated barycenters. Else if set to 'loss'
+        uses the relative variations of the loss.
     warmstartT: bool, optional
         Either to perform warmstart of transport plans in the successive
         fused gromov-wasserstein transport problems.
@@ -898,6 +945,10 @@ def entropic_fused_gromov_barycenters(
     init_Y : array-like, shape (N,d), optional
         Initialization for the barycenters' features. If not set a
         random init is used.
+    fixed_structure : bool, optional
+        Whether to fix the structure of the barycenter during the updates.
+    fixed_features : bool, optional
+        Whether to fix the feature of the barycenter during the updates
     random_state : int or RandomState instance, optional
         Fix the seed for reproducibility
     **kwargs: dict
@@ -910,7 +961,12 @@ def entropic_fused_gromov_barycenters(
     C : array-like, shape (`N`, `N`)
         Similarity matrix in the barycenter space (permutated as Y's rows)
     log : dict
-        Log dictionary of error during iterations. Return only if `log=True` in parameters.
+        Only returned when log=True. It contains the keys:
+
+        - :math:`\mathbf{T}`: list of (`N`, `ns`) transport matrices
+        - :math:`\mathbf{p}`: (`N`,) barycenter weights
+        - :math:`(\mathbf{M}_s)_s`: all distance matrices between the feature of the barycenter and the other features :math:`(dist(\mathbf{X}, \mathbf{Y}_s))_s` shape (`N`, `ns`)
+        - values used in convergence evaluation.
 
     References
     ----------
@@ -926,6 +982,9 @@ def entropic_fused_gromov_barycenters(
     if loss_fun not in ('square_loss', 'kl_loss'):
         raise ValueError(f"Unknown `loss_fun='{loss_fun}'`. Use one of: {'square_loss', 'kl_loss'}.")
 
+    if stop_criterion not in ['barycenter', 'loss']:
+        raise ValueError(f"Unknown `stop_criterion='{stop_criterion}'`. Use one of: {'barycenter', 'loss'}.")
+
     Cs = list_to_array(*Cs)
     Ys = list_to_array(*Ys)
     arr = [*Cs, *Ys]
@@ -945,67 +1004,108 @@ def entropic_fused_gromov_barycenters(
 
     d = Ys[0].shape[1]  # dimension on the node features
 
-    # Initialization of C : random SPD matrix (if not provided by user)
-    if init_C is None:
-        generator = check_random_state(random_state)
-        xalea = generator.randn(N, 2)
-        C = dist(xalea, xalea)
-        C /= C.max()
-        C = nx.from_numpy(C, type_as=p)
+    # Initialization of C : random euclidean distance matrix (if not provided by user)
+    if fixed_structure:
+        if init_C is None:
+            raise UndefinedParameter('If C is fixed it must be initialized')
+        else:
+            C = init_C
     else:
-        C = init_C
+        if init_C is None:
+            generator = check_random_state(random_state)
+            xalea = generator.randn(N, 2)
+            C = dist(xalea, xalea)
+            C = nx.from_numpy(C, type_as=ps[0])
+        else:
+            C = init_C
 
     # Initialization of Y
-    if init_Y is None:
-        Y = nx.zeros((N, d), type_as=ps[0])
+    if fixed_features:
+        if init_Y is None:
+            raise UndefinedParameter('If Y is fixed it must be initialized')
+        else:
+            Y = init_Y
     else:
-        Y = init_Y
+        if init_Y is None:
+            Y = nx.zeros((N, d), type_as=ps[0])
 
-    if warmstartT:
-        T = [None] * S
+        else:
+            Y = init_Y
 
     Ms = [dist(Y, Ys[s]) for s in range(len(Ys))]
 
+    if warmstartT:
+        T = [None] * S
+
     cpt = 0
-    err = 1
 
-    err_feature = 1
-    err_structure = 1
+    if stop_criterion == 'barycenter':
+        inner_log = False
+        err_feature = 1e15
+        err_structure = 1e15
+        err_rel_loss = 0.
+
+    else:
+        inner_log = True
+        err_feature = 0.
+        err_structure = 0.
+        curr_loss = 1e15
+        err_rel_loss = 1e15
 
     if log:
         log_ = {}
-        log_['err_feature'] = []
-        log_['err_structure'] = []
-        log_['Ts_iter'] = []
+        if stop_criterion == 'barycenter':
+            log_['err_feature'] = []
+            log_['err_structure'] = []
+            log_['Ts_iter'] = []
+        else:
+            log_['loss'] = []
+            log_['err_rel_loss'] = []
 
-    while (err > tol) and (cpt < max_iter):
-        Cprev = C
-        Yprev = Y
+    while ((err_feature > tol or err_structure > tol or err_rel_loss > tol) and cpt < max_iter):
+        if stop_criterion == 'barycenter':
+            Cprev = C
+            Yprev = Y
+        else:
+            prev_loss = curr_loss
 
+        # get transport plans
         if warmstartT:
-            T = [entropic_fused_gromov_wasserstein(
+            res = [entropic_fused_gromov_wasserstein(
                 Ms[s], C, Cs[s], p, ps[s], loss_fun, epsilon, symmetric, alpha,
-                T[s], max_iter, 1e-4, verbose=verbose, log=False, **kwargs) for s in range(S)]
+                T[s], max_iter, 1e-4, verbose=verbose, log=inner_log, **kwargs) for s in range(S)]
 
         else:
-            T = [entropic_fused_gromov_wasserstein(
+            res = [entropic_fused_gromov_wasserstein(
                 Ms[s], C, Cs[s], p, ps[s], loss_fun, epsilon, symmetric, alpha,
-                None, max_iter, 1e-4, verbose=verbose, log=False, **kwargs) for s in range(S)]
+                None, max_iter, 1e-4, verbose=verbose, log=inner_log, **kwargs) for s in range(S)]
 
-        if loss_fun == 'square_loss':
-            C = update_square_loss(p, lambdas, T, Cs, nx)
-        elif loss_fun == 'kl_loss':
-            C = update_kl_loss(p, lambdas, T, Cs, nx)
-
-        Ys_temp = [y.T for y in Ys]
-        Y = update_feature_matrix(lambdas, Ys_temp, T, p, nx).T
-        Ms = [dist(Y, Ys[s]) for s in range(len(Ys))]
-
-        if cpt % 10 == 0:
-            # we can speed up the process by checking for the error only all
-            # the 10th iterations
-            err_feature = nx.norm(Y - nx.reshape(Yprev, (N, d)))
-            err_structure = nx.norm(C - Cprev)
+        if stop_criterion == 'barycenter':
+            T = res
+        else:
+            T = [output[0] for output in res]
+            curr_loss = np.sum([output[1]['fgw_dist'] for output in res])
+
+        # update barycenters
+        if not fixed_features:
+            Ys_temp = [y.T for y in Ys]
+            X = update_feature_matrix(lambdas, Ys_temp, T, p, nx).T
+            Ms = [dist(X, Ys[s]) for s in range(len(Ys))]
+
+        if not fixed_structure:
+            if loss_fun == 'square_loss':
+                C = update_square_loss(p, lambdas, T, Cs, nx)
+
+            elif loss_fun == 'kl_loss':
+                C = update_kl_loss(p, lambdas, T, Cs, nx)
+
+        # update convergence criterion
+        if stop_criterion == 'barycenter':
+            err_feature, err_structure = 0., 0.
+            if not fixed_features:
+                err_feature = nx.norm(Y - Yprev)
+            if not fixed_structure:
+                err_structure = nx.norm(C - Cprev)
             if log:
                 log_['err_feature'].append(err_feature)
                 log_['err_structure'].append(err_structure)
@@ -1017,14 +1117,25 @@ def entropic_fused_gromov_barycenters(
                         'It.', 'Err') + '\n' + '-' * 19)
                 print('{:5d}|{:8e}|'.format(cpt, err_structure))
                 print('{:5d}|{:8e}|'.format(cpt, err_feature))
+        else:
+            err_rel_loss = abs(curr_loss - prev_loss) / prev_loss if prev_loss != 0. else np.nan
+            if log:
+                log_['loss'].append(curr_loss)
+                log_['err_rel_loss'].append(err_rel_loss)
+
+            if verbose:
+                if cpt % 200 == 0:
+                    print('{:5s}|{:12s}'.format(
+                        'It.', 'Err') + '\n' + '-' * 19)
+                print('{:5d}|{:8e}|'.format(cpt, err_rel_loss))
 
         cpt += 1
+
     if log:
-        log_['T'] = T  # from target to Ys
+        log_['T'] = T
         log_['p'] = p
         log_['Ms'] = Ms
 
-    if log:
         return Y, C, log_
     else:
         return Y, C