Fixed Loss Mismatch Issues in BanditPAM

.github/workflows/run_linux_tests.yml

@@ -25,7 +25,7 @@ jobs:
           sudo apt install -y build-essential checkinstall libncursesw5-dev libssl-dev libsqlite3-dev tk-dev libgdbm-dev libc6-dev libbz2-dev libffi-dev zlib1g-dev 
           sudo apt install -y clang-format cppcheck
 
-      - name: Install Python dependencies 
+      - name: Install Python dependencies
         run: |
           python -m pip install --upgrade pip
           python -m pip install pytest
@@ -58,7 +58,7 @@ jobs:
           python -m pip install --no-use-pep517 --no-build-isolation -vvv -e .
         env:
           # The default compiler on the Github Ubuntu runners is gcc
-          # Would need to make a respective include change for clang 
+          # Would need to make a respective include change for clang
           CPLUS_INCLUDE_PATH: /usr/local/include/carma
 
       - name: Downloading data files for tests

.gitignore

@@ -10,11 +10,11 @@ BanditPAM.egg-info/
 __pycache__
 banditpam.cpython*
 build/
-build/
 data/MNIST_*.csv
-data/MNIST_CSV.csv
 data/data.csv
 data/scrna*
+data/*.py
+data/cifar*
 docs/html
 docs/latex
 python_generate_plots/__pycache__

CMakeLists.txt

@@ -4,16 +4,17 @@ project(BanditPAM VERSION 1.0 LANGUAGES CXX)
 
 # TODO(@motiwari): Should RELEASE? be in caps
 set(CMAKE_BUILD_TYPE Release)
+# set(CMAKE_BUILD_TYPE Debug)
 set(CMAKE_CXX_STANDARD 17)
 
 set(CMAKE_CXX_FLAGS_RELEASE "-O3")
 
 # Note: ThreadSanitizer and AddressSanitizer can give spurious errors around the #pragma omp critical.
 # They don't really matter because the threads always resolve with the same end state
 # ThreadSanitizer also introduces a very large overhead, AddressSanitizer is more reasonable
-set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g -fno-omit-frame-pointer -fsanitize=address")
+# set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g -fno-omit-frame-pointer -fsanitize=address")
 
 # NOTE: Need to explicitly pass -O0 to enable printing of armadillo matrices
-#set(CMAKE_CXX_FLAGS_DEBUG "-O0 -Wall -Wextra -g -fno-omit-frame-pointer")
+# set(CMAKE_CXX_FLAGS_DEBUG "-O0 -Wall -Wextra -g -fno-omit-frame-pointer")
 
 add_subdirectory(src)

scripts/cache_measurements.py

@@ -55,22 +55,30 @@ def test_cache_stats():
             hits_1000,
             misses_1000,
         ) = get_cache_statistics(kmed=kmed, X=X, loss="L2", cache_width=1000)
-        time_750, width_750, writes_750, hits_750, misses_750 = \
-            get_cache_statistics(
-                kmed=kmed, X=X, loss="L2", cache_width=750
-            )
-        time_500, width_500, writes_500, hits_500, misses_500 = \
-            get_cache_statistics(
-                kmed=kmed, X=X, loss="L2", cache_width=500
-            )
-        time_250, width_250, writes_250, hits_250, misses_250 = \
-            get_cache_statistics(
-                kmed=kmed, X=X, loss="L2", cache_width=250
-            )
-        time_0, width_0, writes_0, hits_0, misses_0 = \
-            get_cache_statistics(
-                kmed=kmed, X=X, loss="L2", cache_width=0
-            )
+        (
+            time_750,
+            width_750,
+            writes_750,
+            hits_750,
+            misses_750,
+        ) = get_cache_statistics(kmed=kmed, X=X, loss="L2", cache_width=750)
+        (
+            time_500,
+            width_500,
+            writes_500,
+            hits_500,
+            misses_500,
+        ) = get_cache_statistics(kmed=kmed, X=X, loss="L2", cache_width=500)
+        (
+            time_250,
+            width_250,
+            writes_250,
+            hits_250,
+            misses_250,
+        ) = get_cache_statistics(kmed=kmed, X=X, loss="L2", cache_width=250)
+        time_0, width_0, writes_0, hits_0, misses_0 = get_cache_statistics(
+            kmed=kmed, X=X, loss="L2", cache_width=0
+        )
 
         assert (
             hits_1000 > hits_750 > hits_500 > hits_250 > hits_0
@@ -92,8 +100,7 @@ def test_cache_stats():
         assert width_250 == 250, "Cache width should be 250 when set to 250"
         assert width_500 == 500, "Cache width should be 500 when set to 500"
         assert width_750 == 750, "Cache width should be 750 when set to 750"
-        assert width_1000 == 1000, "Cache width should be 1000 when set to " \
-                                   "1000"
+        assert width_1000 == 1000, "Cache width should be 1000 when set to " "1000"
 
     def test_parallelization():
         X = np.loadtxt(os.path.join("data", "MNIST_10k.csv"))

scripts/comparison_utils.py

@@ -1,4 +1,8 @@
-def print_results(kmed, runtime):
+from banditpam import KMedoids
+
+
+def print_results(kmed: KMedoids, runtime: float):
+    complexity_with_caching = kmed.getDistanceComputations(True) - kmed.cache_hits
     print("-----Results-----")
     print("Algorithm:", kmed.algorithm)
     print("Final Medoids:", kmed.medoids)
@@ -7,17 +11,19 @@ def print_results(kmed, runtime):
     print("Build complexity:", f"{kmed.build_distance_computations:,}")
     print("Swap complexity:", f"{kmed.swap_distance_computations:,}")
     print("Number of Swaps", kmed.steps)
-    print(
-        "Average Swap Sample Complexity:",
-        f"{kmed.swap_distance_computations / kmed.steps:,}",
-    )
+    print("Cache Writes: {:,}".format(kmed.cache_writes))
+    print("Cache Hits: {:,}".format(kmed.cache_hits))
+    print("Cache Misses: {:,}".format(kmed.cache_misses))
     print(
         "Total complexity (without misc):",
-        f"{kmed.getDistanceComputations(False):,}"
+        f"{kmed.getDistanceComputations(False):,}",
     )
     print(
         "Total complexity (with misc):",
         f"{kmed.getDistanceComputations(True):,}",
     )
-    print("Runtime per swap:", runtime / kmed.steps)
+    print(
+        "Total complexity (with caching):",
+        f"{complexity_with_caching:,}",
+    )
     print("Total runtime:", runtime)

scripts/comparison_with_fasterpam.py

@@ -23,11 +23,7 @@ def benchmark(data, f, n=1):
         v = np.array(v)
         min, avg = v.min(), v.mean()
         ste = v.std(ddof=1) / np.sqrt(len(v)) if len(v) > 1 else 0.0
-        print(
-            "{:16s} min={:-10.2f} mean={:-10.2f} ±{:-.2f}".format(
-                k, min, avg, ste
-            )
-        )
+        print("{:16s} min={:-10.2f} mean={:-10.2f} ±{:-.2f}".format(k, min, avg, ste))
 
 
 def run_fasterpam(data, seed):
@@ -69,7 +65,7 @@ def run_old_bandit(data, seed):
         n_medoids=5,
         parallelize=True,
         algorithm="BanditPAM_orig",
-        dist_mat=diss
+        dist_mat=diss,
     )
     print(km.algorithm)
     km.seed = seed

scripts/scaling_with_k.py

@@ -21,11 +21,3 @@
     print(time.time() - start, "seconds")
     print("Number of SWAP steps:", kmed.steps)
     print(kmed.medoids)
-
-# for k in [5, 10, 30]:
-#     kmed = banditpam.KMedoids(n_medoids=k, algorithm="BanditPAM_orig")
-#     start = time.time()
-#     kmed.fit(X, "L2")
-#     print(time.time() - start, "seconds")
-#     print("Number of SWAP steps:", kmed.steps)
-#     print(kmed.medoids)

setup.py

@@ -51,9 +51,7 @@ def compiler_check():
     """
     try:
         return (
-            "clang"
-            if "clang" in distutils.sysconfig.get_config_vars()["CC"]
-            else "gcc"
+            "clang" if "clang" in distutils.sysconfig.get_config_vars()["CC"] else "gcc"
         )
     except KeyError:
         # The 'CC' environment variable hasn't been set.
@@ -67,8 +65,7 @@ def compiler_check():
             return "gcc"
 
     raise Exception(
-        "No C++ compiler was found. Please ensure you have "
-        "MSVC, LLVM clang, or GCC."
+        "No C++ compiler was found. Please ensure you have " "MSVC, LLVM clang, or GCC."
     )
 
 
@@ -268,8 +265,7 @@ def setup_colab(delete_source=False):
         repo_location = os.path.join("/", "content", "BanditPAM")
         # Note the space after the git URL to separate the source and target
         os.system(
-            "git clone https://github.com/motiwari/BanditPAM.git "
-            + repo_location
+            "git clone https://github.com/motiwari/BanditPAM.git " + repo_location
         )
         os.system(
             repo_location
@@ -416,8 +412,10 @@ def build_extensions(self):
 
         for ext in self.extensions:
             ext.define_macros = [
-                ("VERSION_INFO",
-                 '"{}"'.format(self.distribution.get_version()))
+                (
+                    "VERSION_INFO",
+                    '"{}"'.format(self.distribution.get_version()),
+                )
             ]
             ext.extra_compile_args = opts
             ext.extra_compile_args += []  # []["-arch", "x86_64"]
@@ -455,9 +453,7 @@ def main():
             # To include carma when the BanditPAM repo hasnt been initialized
             os.path.join("/", "usr", "local", "include"),
             os.path.join("/", "usr", "local", "include", "carma"),
-            os.path.join(
-                "/", "usr", "local", "include", "carma", "carma_bits"
-            ),
+            os.path.join("/", "usr", "local", "include", "carma", "carma_bits"),
             # When building from source on M1 Macs, may need these dirs
             # Currently, we should never be building from source on an M1 Mac,
             # Only cross-compiling from an Intel Mac
@@ -468,22 +464,21 @@ def main():
             os.path.join("/", "opt", "homebrew", "lib"),
             os.path.join("/", "opt", "homebrew", "opt"),
             os.path.join("/", "opt", "homebrew", "opt", "armadillo"),
+            os.path.join("/", "opt", "homebrew", "opt", "armadillo", "include"),
             os.path.join(
-                "/", "opt", "homebrew", "opt", "armadillo", "include"
-            ),
-            os.path.join(
-                "/", "opt", "homebrew", "opt", "armadillo", "include",
-                "armadillo_bits"
+                "/",
+                "opt",
+                "homebrew",
+                "opt",
+                "armadillo",
+                "include",
+                "armadillo_bits",
             ),
             # Needed for Mac Github Runners
             # for macos-10.15
-            os.path.join(
-                "/", "usr", "local", "Cellar", "libomp", "15.0.2", "include"
-            ),
+            os.path.join("/", "usr", "local", "Cellar", "libomp", "15.0.2", "include"),
             # for macos-latest
-            os.path.join(
-                "/", "usr", "local", "Cellar", "libomp", "15.0.7", "include"
-            ),
+            os.path.join("/", "usr", "local", "Cellar", "libomp", "15.0.7", "include"),
         ]
     elif sys.platform == "win32":  # WIN32
         include_dirs = [
@@ -526,12 +521,8 @@ def main():
         ]  # TODO(@motiwari): Modify this based on gcc or clang
         library_dirs = [
             os.path.join("/", "usr", "local", "lib"),
-            os.path.join(
-                "/", "usr", "local", "Cellar", "libomp", "15.0.2", "lib"
-            ),
-            os.path.join(
-                "/", "usr", "local", "Cellar", "libomp", "15.0.7", "lib"
-            ),
+            os.path.join("/", "usr", "local", "Cellar", "libomp", "15.0.2", "lib"),
+            os.path.join("/", "usr", "local", "Cellar", "libomp", "15.0.7", "lib"),
         ]
         if sys.platform == "darwin" and platform.processor() == "arm":  # M1
             library_dirs.append(
@@ -550,21 +541,15 @@ def main():
                 os.path.join("src", "algorithms", "banditpam.cpp"),
                 os.path.join("src", "algorithms", "banditpam_orig.cpp"),
                 os.path.join("src", "algorithms", "fastpam1.cpp"),
-                os.path.join(
-                    "src", "python_bindings", "kmedoids_pywrapper.cpp"
-                ),
+                os.path.join("src", "python_bindings", "kmedoids_pywrapper.cpp"),
                 os.path.join("src", "python_bindings", "medoids_python.cpp"),
-                os.path.join(
-                    "src", "python_bindings", "build_medoids_python.cpp"
-                ),
+                os.path.join("src", "python_bindings", "build_medoids_python.cpp"),
                 os.path.join("src", "python_bindings", "fit_python.cpp"),
                 os.path.join("src", "python_bindings", "labels_python.cpp"),
                 os.path.join("src", "python_bindings", "steps_python.cpp"),
                 os.path.join("src", "python_bindings", "loss_python.cpp"),
                 os.path.join("src", "python_bindings", "cache_python.cpp"),
-                os.path.join(
-                    "src", "python_bindings", "swap_times_python.cpp"
-                ),
+                os.path.join("src", "python_bindings", "swap_times_python.cpp"),
             ],
             include_dirs=include_dirs,
             library_dirs=library_dirs,
@@ -586,9 +571,8 @@ def main():
                 [
                     os.path.join(
                         os.getcwd(),
-                        r"headers\armadillo\examples\lib_win64"
-                        + r"\libopenblas.dll",
-                        )
+                        r"headers\armadillo\examples\lib_win64" + r"\libopenblas.dll",
+                    )
                 ],
             )
         )
@@ -619,9 +603,7 @@ def main():
             os.path.join("headers", "algorithms", "banditpam.hpp"),
             os.path.join("headers", "algorithms", "fastpam1.hpp"),
             os.path.join("headers", "algorithms", "pam.hpp"),
-            os.path.join(
-                "headers", "python_bindings", "kmedoids_pywrapper.hpp"
-            ),
+            os.path.join("headers", "python_bindings", "kmedoids_pywrapper.hpp"),
         ],
     )