gaussian init

Author: rflamary

README.md

@@ -334,3 +334,4 @@ distances between Gaussian distributions](https://hal.science/hal-03197398v2/fil
 
 [59] Taylor A. B. (2017). [Convex interpolation and performance estimation of first-order methods for convex optimization.](https://dial.uclouvain.be/pr/boreal/object/boreal%3A182881/datastream/PDF_01/view) PhD thesis, Catholic University of Louvain, Louvain-la-Neuve, Belgium, 2017.
 
+[60] Thornton, James, and Marco Cuturi. [Rethinking initialization of the sinkhorn algorithm](https://arxiv.org/pdf/2206.07630.pdf). International Conference on Artificial Intelligence and Statistics. PMLR, 2023.

ot/__init__.py

@@ -40,7 +40,7 @@
 from .lp import (emd, emd2, emd_1d, emd2_1d, wasserstein_1d,
                  binary_search_circle, wasserstein_circle,
                  semidiscrete_wasserstein2_unif_circle)
-from .bregman import sinkhorn, sinkhorn2, barycenter
+from .bregman import (sinkhorn, sinkhorn2, barycenter, empirical_sinkhorn, empirical_sinkhorn2, empirical_sinkhorn_divergence)
 from .unbalanced import (sinkhorn_unbalanced, barycenter_unbalanced,
                          sinkhorn_unbalanced2)
 from .da import sinkhorn_lpl1_mm
@@ -61,6 +61,7 @@
            'datasets', 'bregman', 'lp', 'tic', 'toc', 'toq', 'gromov',
            'emd2_1d', 'wasserstein_1d', 'backend', 'gaussian',
            'dist', 'unif', 'barycenter', 'sinkhorn_lpl1_mm', 'da', 'optim',
+           'empirical_sinkhorn', 'empirical_sinkhorn2', 'empirical_sinkhorn_divergence',
            'sinkhorn_unbalanced', 'barycenter_unbalanced',
            'sinkhorn_unbalanced2', 'sliced_wasserstein_distance', 'sliced_wasserstein_sphere',
            'gromov_wasserstein', 'gromov_wasserstein2', 'gromov_barycenters', 'fused_gromov_wasserstein',

ot/bregman.py

@@ -23,6 +23,7 @@
 from ot.utils import dist, list_to_array, unif
 
 from .backend import get_backend
+from .gaussian import dual_gaussian_init
 
 
 def sinkhorn(a, b, M, reg, method='sinkhorn', numItermax=1000, stopThr=1e-9,
@@ -541,6 +542,7 @@ def sinkhorn_knopp(a, b, M, reg, numItermax=1000, stopThr=1e-9,
         log['niter'] = ii
         log['u'] = u
         log['v'] = v
+        log['warmstart'] = (nx.log(u), nx.log(v))
 
     if n_hists:  # return only loss
         res = nx.einsum('ik,ij,jk,ij->k', u, K, v, M)
@@ -697,6 +699,7 @@ def sinkhorn_log(a, b, M, reg, numItermax=1000, stopThr=1e-9, verbose=False,
                    'log_v': nx.stack(lst_v, 1), }
             log['u'] = nx.exp(log['log_u'])
             log['v'] = nx.exp(log['log_v'])
+            log['warmstart'] = (log['log_u'], log['log_v'])
             return res, log
         else:
             return res
@@ -2999,15 +3002,23 @@ def empirical_sinkhorn(X_s, X_t, reg, a=None, b=None, metric='sqeuclidean',
     if b is None:
         b = nx.from_numpy(unif(nt), type_as=X_s)
 
+    if warmstart is None:
+        f, g = nx.zeros((ns,), type_as=a), nx.zeros((nt,), type_as=a)
+    elif warmstart == 'gaussian':
+        # init only g since f is the first updated
+        f = dual_gaussian_init(X_s, X_t, a[:, None], b[:, None])
+        g = dual_gaussian_init(X_t, X_s, b[:, None], a[:, None])
+    elif (isinstance(warmstart, tuple) or isinstance(warmstart, list)) and len(warmstart) == 2:
+        f, g = warmstart
+    else:
+        raise ValueError(
+            "warmstart must be None, 'gaussian' or a tuple of two arrays")
+
     if isLazy:
         if log:
             dict_log = {"err": []}
 
         log_a, log_b = nx.log(a), nx.log(b)
-        if warmstart is None:
-            f, g = nx.zeros((ns,), type_as=a), nx.zeros((nt,), type_as=a)
-        else:
-            f, g = warmstart
 
         if isinstance(batchSize, int):
             bs, bt = batchSize, batchSize
@@ -3075,6 +3086,7 @@ def empirical_sinkhorn(X_s, X_t, reg, a=None, b=None, metric='sqeuclidean',
         if log:
             dict_log["u"] = f
             dict_log["v"] = g
+            dict_log["warmstart"] = (f, g)
             return (f, g, dict_log)
         else:
             return (f, g)
@@ -3083,11 +3095,11 @@ def empirical_sinkhorn(X_s, X_t, reg, a=None, b=None, metric='sqeuclidean',
         M = dist(X_s, X_t, metric=metric)
         if log:
             pi, log = sinkhorn(a, b, M, reg, numItermax=numIterMax, stopThr=stopThr,
-                               verbose=verbose, log=True, warmstart=warmstart, **kwargs)
+                               verbose=verbose, log=True, warmstart=(f, g), **kwargs)
             return pi, log
         else:
             pi = sinkhorn(a, b, M, reg, numItermax=numIterMax, stopThr=stopThr,
-                          verbose=verbose, log=False, warmstart=warmstart, **kwargs)
+                          verbose=verbose, log=False, warmstart=(f, g), **kwargs)
             return pi
 
 
@@ -3201,6 +3213,19 @@ def empirical_sinkhorn2(X_s, X_t, reg, a=None, b=None, metric='sqeuclidean',
     if b is None:
         b = nx.from_numpy(unif(nt), type_as=X_s)
 
+    if warmstart is None:
+        warmstart = nx.zeros((ns,), type_as=a), nx.zeros((nt,), type_as=a)
+    elif warmstart == 'gaussian':
+        # init only g since f is the first updated
+        f = dual_gaussian_init(X_s, X_t, a[:, None], b[:, None])
+        g = dual_gaussian_init(X_t, X_s, b[:, None], a[:, None])
+        warmstart = (f, g)
+    elif (isinstance(warmstart, tuple) or isinstance(warmstart, list)) and len(warmstart) == 2:
+        warmstart = warmstart
+    else:
+        raise ValueError(
+            "warmstart must be None, 'gaussian' or a tuple of two arrays")
+
     if isLazy:
         if log:
             f, g, dict_log = empirical_sinkhorn(X_s, X_t, reg, a, b, metric,

ot/gaussian.py

@@ -645,3 +645,51 @@ def empirical_gaussian_gromov_wasserstein_mapping(xs, xt, ws=None,
         return A, b, log
     else:
         return A, b
+
+
+def dual_gaussian_init(xs, xt, ws=None, wt=None, reg=1e-6):
+    r""" Return the source dual potential gaussian initialization.
+
+    This function return the dual potential gaussian initialization that can be
+    used to initialize the Sinkhorn algorithm. This initialization is based on
+    the Monge mapping between the source and target distributions seen as two
+    Gaussian distributions [60].
+
+    Parameters
+    ----------
+    xs : array-like (ns,ds)
+        samples in the source domain
+    xt : array-like (nt,dt)
+        samples in the target domain
+    ws : array-like (ns,1), optional
+        weights for the source samples
+    wt : array-like (ns,1), optional
+        weights for the target samples
+    reg : float,optional
+        regularization added to the diagonals of covariances (>0)
+
+    .. [60] Thornton, James, and Marco Cuturi. "Rethinking initialization of the
+    sinkhorn     algorithm." International Conference on Artificial Intelligence
+    and Statistics. PMLR, 2023.
+    """
+
+    nx = get_backend(xs, xt)
+
+    if ws is None:
+        ws = nx.ones((xs.shape[0], 1), type_as=xs) / xs.shape[0]
+
+    if wt is None:
+        wt = nx.ones((xt.shape[0], 1), type_as=xt) / xt.shape[0]
+
+    # estimate mean and covariance
+    mu_s = nx.dot(ws.T, xs) / nx.sum(ws)
+    mu_t = nx.dot(wt.T, xt) / nx.sum(wt)
+
+    A, b = empirical_bures_wasserstein_mapping(xs, xt, ws=ws, wt=wt, reg=reg)
+
+    xsc = xs - mu_s
+
+    # compute the dual potential (see appendix D in [60])
+    f = nx.sum(xs**2 - nx.dot(xsc, A) * xsc - mu_t * xs, 1)
+
+    return f

test/test_bregman.py

@@ -1041,6 +1041,9 @@ def test_empirical_sinkhorn(nx):
         ot.bregman.empirical_sinkhorn2(X_sb, X_tb, 1))
     loss_sinkhorn = nx.to_numpy(ot.sinkhorn2(ab, bb, M_nx, 1))
 
+    loss_emp_sinkhorn_gausss_warmstart = nx.to_numpy(
+        ot.bregman.empirical_sinkhorn2(X_sb, X_tb, 1, warmstart='gaussian'))
+
     # check constraints
     np.testing.assert_allclose(
         sinkhorn_sqe.sum(1), G_sqe.sum(1), atol=1e-05)  # metric sqeuclidian
@@ -1055,6 +1058,7 @@ def test_empirical_sinkhorn(nx):
     np.testing.assert_allclose(
         sinkhorn_m.sum(0), G_m.sum(0), atol=1e-05)  # metric euclidian
     np.testing.assert_allclose(loss_emp_sinkhorn, loss_sinkhorn, atol=1e-05)
+    np.testing.assert_allclose(loss_emp_sinkhorn_gausss_warmstart, loss_sinkhorn, atol=1e-05)
 
 
 def test_lazy_empirical_sinkhorn(nx):
@@ -1095,6 +1099,9 @@ def test_lazy_empirical_sinkhorn(nx):
     loss_emp_sinkhorn = nx.to_numpy(loss_emp_sinkhorn)
     loss_sinkhorn = nx.to_numpy(ot.sinkhorn2(ab, bb, M_nx, 1))
 
+    loss_emp_sinkhorn_gausss_warmstart = nx.to_numpy(
+        ot.bregman.empirical_sinkhorn2(X_sb, X_tb, 1, warmstart='gaussian', isLazy=True))
+
     # check constraints
     np.testing.assert_allclose(
         sinkhorn_sqe.sum(1), G_sqe.sum(1), atol=1e-05)  # metric sqeuclidian
@@ -1109,6 +1116,7 @@ def test_lazy_empirical_sinkhorn(nx):
     np.testing.assert_allclose(
         sinkhorn_m.sum(0), G_m.sum(0), atol=1e-05)  # metric euclidian
     np.testing.assert_allclose(loss_emp_sinkhorn, loss_sinkhorn, atol=1e-05)
+    np.testing.assert_allclose(loss_emp_sinkhorn_gausss_warmstart, loss_sinkhorn, atol=1e-05)
 
 
 def test_empirical_sinkhorn_divergence(nx):

test/test_gaussian.py

@@ -175,3 +175,22 @@ def test_gaussian_gromov_wasserstein_mapping(nx, d_target):
 
     if d_target >= 2:
         np.testing.assert_allclose(Cs, Ctt)
+
+
+def test_gaussian_init(nx):
+    ns = 50
+    nt = 50
+
+    Xs, ys = make_data_classif('3gauss', ns)
+    Xt, yt = make_data_classif('3gauss2', nt)
+
+    a_s = np.ones((ns, 1)) / ns
+    a_t = np.ones((nt, 1)) / nt
+
+    Xsb, Xtb, a_sb, a_tb = nx.from_numpy(Xs, Xt, a_s, a_t)
+
+    f = ot.gaussian.dual_gaussian_init(Xsb, Xtb)
+
+    f2 = ot.gaussian.dual_gaussian_init(Xsb, Xtb, a_sb, a_tb)
+
+    np.testing.assert_allclose(nx.to_numpy(f), nx.to_numpy(f2))