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<h1>Source code for ot.gpu.bregman</h1><div class="highlight"><pre>
<span></span><span class="c1"># -*- coding: utf-8 -*-</span>
<span class="sd">"""</span>
<span class="sd">Bregman projections for regularized OT with GPU</span>
<span class="sd">"""</span>
<span class="c1"># Author: Remi Flamary <remi.flamary@unice.fr></span>
<span class="c1"># Leo Gautheron <https://github.com/aje></span>
<span class="c1">#</span>
<span class="c1"># License: MIT License</span>
<span class="kn">import</span> <span class="nn">cupy</span> <span class="k">as</span> <span class="nn">np</span> <span class="c1"># np used for matrix computation</span>
<span class="kn">import</span> <span class="nn">cupy</span> <span class="k">as</span> <span class="nn">cp</span> <span class="c1"># cp used for cupy specific operations</span>
<span class="kn">from</span> <span class="nn">.</span> <span class="kn">import</span> <span class="n">utils</span>
<span class="k">def</span> <span class="nf">sinkhorn_knopp</span><span class="p">(</span><span class="n">a</span><span class="p">,</span> <span class="n">b</span><span class="p">,</span> <span class="n">M</span><span class="p">,</span> <span class="n">reg</span><span class="p">,</span> <span class="n">numItermax</span><span class="o">=</span><span class="mi">1000</span><span class="p">,</span> <span class="n">stopThr</span><span class="o">=</span><span class="mf">1e-9</span><span class="p">,</span>
<span class="n">verbose</span><span class="o">=</span><span class="kc">False</span><span class="p">,</span> <span class="n">log</span><span class="o">=</span><span class="kc">False</span><span class="p">,</span> <span class="n">to_numpy</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span> <span class="o">**</span><span class="n">kwargs</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Solve the entropic regularization optimal transport on GPU</span>
<span class="sd"> If the input matrix are in numpy format, they will be uploaded to the</span>
<span class="sd"> GPU first which can incur significant time overhead.</span>
<span class="sd"> The function solves the following optimization problem:</span>
<span class="sd"> .. math::</span>
<span class="sd"> \gamma = arg\min_\gamma <\gamma,M>_F + reg\cdot\Omega(\gamma)</span>
<span class="sd"> s.t. \gamma 1 = a</span>
<span class="sd"> \gamma^T 1= b</span>
<span class="sd"> \gamma\geq 0</span>
<span class="sd"> where :</span>
<span class="sd"> - M is the (ns,nt) metric cost matrix</span>
<span class="sd"> - :math:`\Omega` is the entropic regularization term :math:`\Omega(\gamma)=\sum_{i,j} \gamma_{i,j}\log(\gamma_{i,j})`</span>
<span class="sd"> - a and b are source and target weights (sum to 1)</span>
<span class="sd"> The algorithm used for solving the problem is the Sinkhorn-Knopp matrix scaling algorithm as proposed in [2]_</span>
<span class="sd"> Parameters</span>
<span class="sd"> ----------</span>
<span class="sd"> a : np.ndarray (ns,)</span>
<span class="sd"> samples weights in the source domain</span>
<span class="sd"> b : np.ndarray (nt,) or np.ndarray (nt,nbb)</span>
<span class="sd"> samples in the target domain, compute sinkhorn with multiple targets</span>
<span class="sd"> and fixed M if b is a matrix (return OT loss + dual variables in log)</span>
<span class="sd"> M : np.ndarray (ns,nt)</span>
<span class="sd"> loss matrix</span>
<span class="sd"> reg : float</span>
<span class="sd"> Regularization term >0</span>
<span class="sd"> numItermax : int, optional</span>
<span class="sd"> Max number of iterations</span>
<span class="sd"> stopThr : float, optional</span>
<span class="sd"> Stop threshol on error (>0)</span>
<span class="sd"> verbose : bool, optional</span>
<span class="sd"> Print information along iterations</span>
<span class="sd"> log : bool, optional</span>
<span class="sd"> record log if True</span>
<span class="sd"> to_numpy : boolean, optional (default True)</span>
<span class="sd"> If true convert back the GPU array result to numpy format.</span>
<span class="sd"> Returns</span>
<span class="sd"> -------</span>
<span class="sd"> gamma : (ns x nt) ndarray</span>
<span class="sd"> Optimal transportation matrix for the given parameters</span>
<span class="sd"> log : dict</span>
<span class="sd"> log dictionary return only if log==True in parameters</span>
<span class="sd"> References</span>
<span class="sd"> ----------</span>
<span class="sd"> .. [2] M. Cuturi, Sinkhorn Distances : Lightspeed Computation of Optimal Transport, Advances in Neural Information Processing Systems (NIPS) 26, 2013</span>
<span class="sd"> See Also</span>
<span class="sd"> --------</span>
<span class="sd"> ot.lp.emd : Unregularized OT</span>
<span class="sd"> ot.optim.cg : General regularized OT</span>
<span class="sd"> """</span>
<span class="n">a</span> <span class="o">=</span> <span class="n">cp</span><span class="o">.</span><span class="n">asarray</span><span class="p">(</span><span class="n">a</span><span class="p">)</span>
<span class="n">b</span> <span class="o">=</span> <span class="n">cp</span><span class="o">.</span><span class="n">asarray</span><span class="p">(</span><span class="n">b</span><span class="p">)</span>
<span class="n">M</span> <span class="o">=</span> <span class="n">cp</span><span class="o">.</span><span class="n">asarray</span><span class="p">(</span><span class="n">M</span><span class="p">)</span>
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">a</span><span class="p">)</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="n">a</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">ones</span><span class="p">((</span><span class="n">M</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">0</span><span class="p">],))</span> <span class="o">/</span> <span class="n">M</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span>
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">b</span><span class="p">)</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="n">b</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">ones</span><span class="p">((</span><span class="n">M</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">1</span><span class="p">],))</span> <span class="o">/</span> <span class="n">M</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span>
<span class="c1"># init data</span>
<span class="n">Nini</span> <span class="o">=</span> <span class="nb">len</span><span class="p">(</span><span class="n">a</span><span class="p">)</span>
<span class="n">Nfin</span> <span class="o">=</span> <span class="nb">len</span><span class="p">(</span><span class="n">b</span><span class="p">)</span>
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">b</span><span class="o">.</span><span class="n">shape</span><span class="p">)</span> <span class="o">></span> <span class="mi">1</span><span class="p">:</span>
<span class="n">nbb</span> <span class="o">=</span> <span class="n">b</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span>
<span class="k">else</span><span class="p">:</span>
<span class="n">nbb</span> <span class="o">=</span> <span class="mi">0</span>
<span class="k">if</span> <span class="n">log</span><span class="p">:</span>
<span class="n">log</span> <span class="o">=</span> <span class="p">{</span><span class="s1">'err'</span><span class="p">:</span> <span class="p">[]}</span>
<span class="c1"># we assume that no distances are null except those of the diagonal of</span>
<span class="c1"># distances</span>
<span class="k">if</span> <span class="n">nbb</span><span class="p">:</span>
<span class="n">u</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">ones</span><span class="p">((</span><span class="n">Nini</span><span class="p">,</span> <span class="n">nbb</span><span class="p">))</span> <span class="o">/</span> <span class="n">Nini</span>
<span class="n">v</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">ones</span><span class="p">((</span><span class="n">Nfin</span><span class="p">,</span> <span class="n">nbb</span><span class="p">))</span> <span class="o">/</span> <span class="n">Nfin</span>
<span class="k">else</span><span class="p">:</span>
<span class="n">u</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">ones</span><span class="p">(</span><span class="n">Nini</span><span class="p">)</span> <span class="o">/</span> <span class="n">Nini</span>
<span class="n">v</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">ones</span><span class="p">(</span><span class="n">Nfin</span><span class="p">)</span> <span class="o">/</span> <span class="n">Nfin</span>
<span class="c1"># print(reg)</span>
<span class="c1"># Next 3 lines equivalent to K= np.exp(-M/reg), but faster to compute</span>
<span class="n">K</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">empty</span><span class="p">(</span><span class="n">M</span><span class="o">.</span><span class="n">shape</span><span class="p">,</span> <span class="n">dtype</span><span class="o">=</span><span class="n">M</span><span class="o">.</span><span class="n">dtype</span><span class="p">)</span>
<span class="n">np</span><span class="o">.</span><span class="n">divide</span><span class="p">(</span><span class="n">M</span><span class="p">,</span> <span class="o">-</span><span class="n">reg</span><span class="p">,</span> <span class="n">out</span><span class="o">=</span><span class="n">K</span><span class="p">)</span>
<span class="n">np</span><span class="o">.</span><span class="n">exp</span><span class="p">(</span><span class="n">K</span><span class="p">,</span> <span class="n">out</span><span class="o">=</span><span class="n">K</span><span class="p">)</span>
<span class="c1"># print(np.min(K))</span>
<span class="n">tmp2</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">empty</span><span class="p">(</span><span class="n">b</span><span class="o">.</span><span class="n">shape</span><span class="p">,</span> <span class="n">dtype</span><span class="o">=</span><span class="n">M</span><span class="o">.</span><span class="n">dtype</span><span class="p">)</span>
<span class="n">Kp</span> <span class="o">=</span> <span class="p">(</span><span class="mi">1</span> <span class="o">/</span> <span class="n">a</span><span class="p">)</span><span class="o">.</span><span class="n">reshape</span><span class="p">(</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span> <span class="mi">1</span><span class="p">)</span> <span class="o">*</span> <span class="n">K</span>
<span class="n">cpt</span> <span class="o">=</span> <span class="mi">0</span>
<span class="n">err</span> <span class="o">=</span> <span class="mi">1</span>
<span class="k">while</span> <span class="p">(</span><span class="n">err</span> <span class="o">></span> <span class="n">stopThr</span> <span class="ow">and</span> <span class="n">cpt</span> <span class="o"><</span> <span class="n">numItermax</span><span class="p">):</span>
<span class="n">uprev</span> <span class="o">=</span> <span class="n">u</span>
<span class="n">vprev</span> <span class="o">=</span> <span class="n">v</span>
<span class="n">KtransposeU</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">dot</span><span class="p">(</span><span class="n">K</span><span class="o">.</span><span class="n">T</span><span class="p">,</span> <span class="n">u</span><span class="p">)</span>
<span class="n">v</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">divide</span><span class="p">(</span><span class="n">b</span><span class="p">,</span> <span class="n">KtransposeU</span><span class="p">)</span>
<span class="n">u</span> <span class="o">=</span> <span class="mf">1.</span> <span class="o">/</span> <span class="n">np</span><span class="o">.</span><span class="n">dot</span><span class="p">(</span><span class="n">Kp</span><span class="p">,</span> <span class="n">v</span><span class="p">)</span>
<span class="k">if</span> <span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">any</span><span class="p">(</span><span class="n">KtransposeU</span> <span class="o">==</span> <span class="mi">0</span><span class="p">)</span> <span class="ow">or</span>
<span class="n">np</span><span class="o">.</span><span class="n">any</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">isnan</span><span class="p">(</span><span class="n">u</span><span class="p">))</span> <span class="ow">or</span> <span class="n">np</span><span class="o">.</span><span class="n">any</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">isnan</span><span class="p">(</span><span class="n">v</span><span class="p">))</span> <span class="ow">or</span>
<span class="n">np</span><span class="o">.</span><span class="n">any</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">isinf</span><span class="p">(</span><span class="n">u</span><span class="p">))</span> <span class="ow">or</span> <span class="n">np</span><span class="o">.</span><span class="n">any</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">isinf</span><span class="p">(</span><span class="n">v</span><span class="p">))):</span>
<span class="c1"># we have reached the machine precision</span>
<span class="c1"># come back to previous solution and quit loop</span>
<span class="nb">print</span><span class="p">(</span><span class="s1">'Warning: numerical errors at iteration'</span><span class="p">,</span> <span class="n">cpt</span><span class="p">)</span>
<span class="n">u</span> <span class="o">=</span> <span class="n">uprev</span>
<span class="n">v</span> <span class="o">=</span> <span class="n">vprev</span>
<span class="k">break</span>
<span class="k">if</span> <span class="n">cpt</span> <span class="o">%</span> <span class="mi">10</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="c1"># we can speed up the process by checking for the error only all</span>
<span class="c1"># the 10th iterations</span>
<span class="k">if</span> <span class="n">nbb</span><span class="p">:</span>
<span class="n">err</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">((</span><span class="n">u</span> <span class="o">-</span> <span class="n">uprev</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span> <span class="o">/</span> <span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">((</span><span class="n">u</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span> <span class="o">+</span> \
<span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">((</span><span class="n">v</span> <span class="o">-</span> <span class="n">vprev</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span> <span class="o">/</span> <span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">((</span><span class="n">v</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="c1"># compute right marginal tmp2= (diag(u)Kdiag(v))^T1</span>
<span class="n">tmp2</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">u</span><span class="p">[:,</span> <span class="kc">None</span><span class="p">]</span> <span class="o">*</span> <span class="n">K</span> <span class="o">*</span> <span class="n">v</span><span class="p">[</span><span class="kc">None</span><span class="p">,</span> <span class="p">:],</span> <span class="mi">0</span><span class="p">)</span>
<span class="c1">#tmp2=np.einsum('i,ij,j->j', u, K, v)</span>
<span class="n">err</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">linalg</span><span class="o">.</span><span class="n">norm</span><span class="p">(</span><span class="n">tmp2</span> <span class="o">-</span> <span class="n">b</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span> <span class="c1"># violation of marginal</span>
<span class="k">if</span> <span class="n">log</span><span class="p">:</span>
<span class="n">log</span><span class="p">[</span><span class="s1">'err'</span><span class="p">]</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">err</span><span class="p">)</span>
<span class="k">if</span> <span class="n">verbose</span><span class="p">:</span>
<span class="k">if</span> <span class="n">cpt</span> <span class="o">%</span> <span class="mi">200</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="nb">print</span><span class="p">(</span>
<span class="s1">'</span><span class="si">{:5s}</span><span class="s1">|</span><span class="si">{:12s}</span><span class="s1">'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="s1">'It.'</span><span class="p">,</span> <span class="s1">'Err'</span><span class="p">)</span> <span class="o">+</span> <span class="s1">'</span><span class="se">\n</span><span class="s1">'</span> <span class="o">+</span> <span class="s1">'-'</span> <span class="o">*</span> <span class="mi">19</span><span class="p">)</span>
<span class="nb">print</span><span class="p">(</span><span class="s1">'</span><span class="si">{:5d}</span><span class="s1">|</span><span class="si">{:8e}</span><span class="s1">|'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">cpt</span><span class="p">,</span> <span class="n">err</span><span class="p">))</span>
<span class="n">cpt</span> <span class="o">=</span> <span class="n">cpt</span> <span class="o">+</span> <span class="mi">1</span>
<span class="k">if</span> <span class="n">log</span><span class="p">:</span>
<span class="n">log</span><span class="p">[</span><span class="s1">'u'</span><span class="p">]</span> <span class="o">=</span> <span class="n">u</span>
<span class="n">log</span><span class="p">[</span><span class="s1">'v'</span><span class="p">]</span> <span class="o">=</span> <span class="n">v</span>
<span class="k">if</span> <span class="n">nbb</span><span class="p">:</span> <span class="c1"># return only loss</span>
<span class="c1">#res = np.einsum('ik,ij,jk,ij->k', u, K, v, M) (explodes cupy memory)</span>
<span class="n">res</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">empty</span><span class="p">(</span><span class="n">nbb</span><span class="p">)</span>
<span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">nbb</span><span class="p">):</span>
<span class="n">res</span><span class="p">[</span><span class="n">i</span><span class="p">]</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">u</span><span class="p">[:,</span> <span class="kc">None</span><span class="p">,</span> <span class="n">i</span><span class="p">]</span> <span class="o">*</span> <span class="p">(</span><span class="n">K</span> <span class="o">*</span> <span class="n">M</span><span class="p">)</span> <span class="o">*</span> <span class="n">v</span><span class="p">[</span><span class="kc">None</span><span class="p">,</span> <span class="p">:,</span> <span class="n">i</span><span class="p">])</span>
<span class="k">if</span> <span class="n">to_numpy</span><span class="p">:</span>
<span class="n">res</span> <span class="o">=</span> <span class="n">utils</span><span class="o">.</span><span class="n">to_np</span><span class="p">(</span><span class="n">res</span><span class="p">)</span>
<span class="k">if</span> <span class="n">log</span><span class="p">:</span>
<span class="k">return</span> <span class="n">res</span><span class="p">,</span> <span class="n">log</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">return</span> <span class="n">res</span>
<span class="k">else</span><span class="p">:</span> <span class="c1"># return OT matrix</span>
<span class="n">res</span> <span class="o">=</span> <span class="n">u</span><span class="o">.</span><span class="n">reshape</span><span class="p">((</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span> <span class="mi">1</span><span class="p">))</span> <span class="o">*</span> <span class="n">K</span> <span class="o">*</span> <span class="n">v</span><span class="o">.</span><span class="n">reshape</span><span class="p">((</span><span class="mi">1</span><span class="p">,</span> <span class="o">-</span><span class="mi">1</span><span class="p">))</span>
<span class="k">if</span> <span class="n">to_numpy</span><span class="p">:</span>
<span class="n">res</span> <span class="o">=</span> <span class="n">utils</span><span class="o">.</span><span class="n">to_np</span><span class="p">(</span><span class="n">res</span><span class="p">)</span>
<span class="k">if</span> <span class="n">log</span><span class="p">:</span>
<span class="k">return</span> <span class="n">res</span><span class="p">,</span> <span class="n">log</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">return</span> <span class="n">res</span>
<span class="c1"># define sinkhorn as sinkhorn_knopp</span>
<span class="n">sinkhorn</span> <span class="o">=</span> <span class="n">sinkhorn_knopp</span>
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