Agent Conversation: anthropic/claude-opus-4.6

Model: anthropic/claude-opus-4.6
Total steps: 5
Messages: 12
UserStep 0

Task: ml-clustering-algorithm

Clustering Algorithm Design

Research Question

Design a novel clustering algorithm or distance metric that improves cluster quality across diverse dataset geometries — including convex blobs, non-convex shapes (moons), varied-density clusters, and real-world high-dimensional data (handwritten digits).

Background

Clustering is a fundamental unsupervised learning problem. Classic methods like K-Means assume convex, isotropic clusters; DBSCAN handles arbitrary shapes but requires careful tuning of the eps parameter. Modern advances include HDBSCAN (hierarchical density estimation, parameter-free cluster count), Spectral Clustering (graph Laplacian for non-convex clusters), and Density Peak Clustering (DPC, which identifies centers via local density and inter-peak distance). No single method dominates across all dataset structures, making this an open research question.

Task

Modify the CustomClustering class in scikit-learn/custom_clustering.py (lines 36--120) to implement a novel clustering algorithm. You may also modify the custom_distance function if your approach uses a custom distance metric.

Your algorithm must:

  • Accept n_clusters (int or None) and random_state parameters
  • Implement fit(X) that sets self.labels_ and returns self
  • Implement predict(X) that returns integer cluster labels
  • Handle datasets with different structures (convex, non-convex, varied density, high-dimensional)

Interface

class CustomClustering(BaseEstimator, ClusterMixin):
    def __init__(self, n_clusters=None, random_state=42): ...
    def fit(self, X):        # X: (n_samples, n_features) -> self
    def predict(self, X):    # X: (n_samples, n_features) -> labels (n_samples,)

Available imports (already in the FIXED section): numpy, sklearn.base.BaseEstimator, sklearn.base.ClusterMixin, sklearn.preprocessing.StandardScaler, sklearn.metrics.*. You may import any module from scikit-learn, numpy, or scipy.

Evaluation

  • Datasets: blobs (5 Gaussian clusters), moons (2 half-circles), varied_density (3 clusters with different densities), digits (sklearn Digits, 10 classes, 64 features)
  • Metrics: ARI (Adjusted Rand Index, higher is better), NMI (Normalized Mutual Information, higher is better), Silhouette Score (higher is better)
  • Success = consistently improving over baselines across all four datasets

scikit-learn/custom_clustering.py [EDITABLE — lines 36–109 only]

     1: """Custom clustering algorithm benchmark.
     2: 
     3: This script evaluates a clustering algorithm across multiple dataset types.
     4: The agent should modify the EDITABLE section to implement a novel clustering
     5: algorithm or distance metric that achieves high cluster quality.
     6: 
     7: Datasets (selected by $ENV):
     8:   - blobs:          Isotropic Gaussian blobs (varying cluster sizes)
     9:   - moons:          Two interleaving half-circles + noise
AssistantStep 1edit
Tool Input
1{
2  "op": "replace",
3  "filename": "scikit-learn/custom_clustering.py",
4  "start_line": 36,
5  "end_line": 109,
6  "content": "# ================================================================\n# EDITABLE -- agent modifies this section (lines 36 to 109)\n# ================================================================\n\n\nclass CustomClustering(BaseEstimator, ClusterMixin):\n    \"\"\"Multi-Scale Density-Adaptive Spectral Clustering (MSDASC).\n\n    Extends self-tuning spectral clustering (Zelnik-Manor & Perona, 2004)\n    with a novel multi-scale kernel bandwidth averaging scheme. Each point's\n    affinity kernel adapts to local density at multiple neighborhood scales,\n    and the resulting affinities are averaged to capture both fine-grained\n    and coarse cluster structure robustly across diverse geometries.\n    \"\"\"\n    def __init__(self, n_clusters=None, random_state=42):\n        self.n_clusters = n_clusters\n        self.random_state = random_state\n        self.labels_ = None\n\n    def fit(self, X):\n        from sklearn.decomposition import PCA\n        from sklearn.cluster import KMeans\n        from sklearn.neighbors import NearestNeighbors\n        from scipy.sparse.linalg import eigsh\n        from scipy.sparse import csr_matrix\n        n, d = X.shape\n        k = self.n_clusters if self.n_clusters is not None else 8\n        # Adaptive PCA for high-dimensional data\n        Xw = X\n        if d > 15:\n            nc = min(n - 1, d, max(k * 5, 50))\n            Xw = PCA(n_components=nc, random_state=self.random_state).fit_transform(X)\n        # Build k-NN graph\n        nn_k = min(max(15, int(np.sqrt(n))), n - 1)\n        dists, idxs = NearestNeighbors(n_neighbors=nn_k + 1).fit(Xw).kneighbors(Xw)\n        ri = np.repeat(np.arange(n), nn_k)\n        ci = idxs[:, 1:].ravel()\n        di = dists[:, 1:].ravel()\n        # Novel: Multi-scale self-tuning Gaussian kernel averaging\n        # Average affinities over multiple local bandwidth scales to\n        # robustly capture structure at different resolutions\n        scales = [s for s in [3, 5, 7, 10, 15, 20] if s < dists.shape[1]]\n        Wsum = None\n        for s in scales:\n            sig = np.maximum(dists[:, s], 1e-10)\n            w = np.exp(-di**2 / (np.repeat(sig, nn_k) * sig[ci] + 1e-10))\n            Ws = csr_matrix((w, (ri, ci)), shape=(n, n))\n            Ws = (Ws + Ws.T) / 2.0\n            Wsum = Ws if Wsum is None else Wsum + Ws\n        W = Wsum * (1.0 / len(scales))\n        # Normalized spectral decomposition (Ng-Jordan-Weiss)\n        deg = np.array(W.sum(axis=1)).ravel()\n        dinv = np.where(deg > 0, 1.0 / np.sqrt(deg), 0.0)\n        Dsp = csr_matrix((dinv, (range(n), range(n))), shape=(n, n))\n        Lsym = Dsp @ W @ Dsp\n        try:\n            _, V = eigsh(Lsym, k=k, which='LM')\n        except Exception:\n            e, Va = np.linalg.eigh(Lsym.toarray())\n            V = Va[:, np.argsort(-e)[:k]]\n        V = V / np.maximum(np.linalg.norm(V, axis=1, keepdims=True), 1e-10)\n        self.labels_ = KMeans(\n            n_clusters=k, random_state=self.random_state, n_init=30, max_iter=500\n        ).fit_predict(V)\n        return self\n\n    def predict(self, X):\n        if self.labels_ is None:\n            self.fit(X)\n        return self.labels_\n\n\ndef custom_distance(x, y):\n    return np.sqrt(np.sum((x - y) ** 2))\n\n"
7}
Tool ResultStep 1
OK: Replaced lines 36..109 with 75 line(s) in scikit-learn/custom_clustering.py. Editable range: 36–110.

[Current file: scikit-learn/custom_clustering.py | editable: 36–110 | total: 211 lines]
    36  # ================================================================
    37  # EDITABLE -- agent modifies this section (lines 36 to 109)
    38  # ================================================================
       ... (69 more lines) ...
   108  def custom_distance(x, y):
   109      return np.sqrt(np.sum((x - y) ** 2))
   110  
AssistantStep 2test
Tool ResultStep 2
[Test #1] (2 tests remaining; call submit(n=N) to choose which test result to submit as final)

### blobs (scripts/blobs.sh)
Training progress (blobs):
TRAIN_METRICS stage=fitting
TRAIN_METRICS stage=done
TRAIN_METRICS ari=0.935959
TRAIN_METRICS nmi=0.937054
TRAIN_METRICS silhouette=0.665077
ari_blobs: 0.935959
nmi_blobs: 0.937054
silhouette_blobs: 0.665077

### moons (scripts/moons.sh)
Training progress (moons):
TRAIN_METRICS stage=fitting
TRAIN_METRICS stage=done
TRAIN_METRICS ari=1.000000
TRAIN_METRICS nmi=1.000000
TRAIN_METRICS silhouette=0.385298
ari_moons: 1.000000
nmi_moons: 1.000000
silhouette_moons: 0.385298

[Leaderboard] Results saved: {'ari_blobs': 0.935959, 'nmi_blobs': 0.937054, 'silhouette_blobs': 0.665077, 'elapsed_blobs': 3, 'ari_moons': 1.0, 'nmi_moons': 1.0, 'silhouette_moons': 0.385298, 'elapsed_moons': 3, 'ari_digits': 0.643032, 'nmi_digits': 0.758694, 'silhouette_digits': 0.136062, 'elapsed_digits': 3}
AssistantStep 3edit
Tool Input
1{
2  "op": "replace",
3  "filename": "scikit-learn/custom_clustering.py",
4  "start_line": 36,
5  "end_line": 110,
6  "content": "# ================================================================\n# EDITABLE -- agent modifies this section (lines 36 to 109)\n# ================================================================\n\n\nclass CustomClustering(BaseEstimator, ClusterMixin):\n    \"\"\"SNN-Weighted Multi-Scale Spectral Clustering (SNN-MSSC).\n\n    Novel algorithm that combines three complementary affinity signals:\n    1. Self-tuning Gaussian kernel (Zelnik-Manor & Perona): local density\n       adaptation via per-point bandwidth sigma_i = d(x_i, nn_k(x_i))\n    2. Multi-scale averaging: affinities from multiple bandwidth scales\n       are averaged to robustly capture structure at different resolutions\n    3. Shared Nearest Neighbor (SNN) weighting: edges are weighted by the\n       fraction of shared k-nearest neighbors, providing topology-aware\n       affinity that is robust in high-dimensional spaces\n\n    The product W = SNN_weight * mean_scale(Gaussian) ensures that only\n    pairs that are both geometrically close AND topologically connected\n    receive high affinity, improving cluster separation.\n    \"\"\"\n    def __init__(self, n_clusters=None, random_state=42):\n        self.n_clusters = n_clusters\n        self.random_state = random_state\n        self.labels_ = None\n\n    def fit(self, X):\n        from sklearn.decomposition import PCA\n        from sklearn.cluster import KMeans\n        from sklearn.neighbors import NearestNeighbors\n        from scipy.sparse.linalg import eigsh\n        from scipy.sparse import csr_matrix\n        n, d = X.shape\n        k = self.n_clusters if self.n_clusters is not None else 8\n        # Adaptive PCA for high-dimensional data (reduce noise, not structure)\n        Xw = X\n        if d > 15:\n            nc = min(n - 1, d, max(k * 4, 40))\n            Xw = PCA(n_components=nc, random_state=self.random_state).fit_transform(X)\n        # Build k-NN graph\n        nn_k = min(max(15, int(np.sqrt(n))), n - 1)\n        dists, idxs = NearestNeighbors(n_neighbors=nn_k + 1).fit(Xw).kneighbors(Xw)\n        ri = np.repeat(np.arange(n), nn_k)\n        ci = idxs[:, 1:].ravel()\n        di = dists[:, 1:].ravel()\n        # SNN: count shared neighbors via sparse matrix product\n        B = csr_matrix((np.ones(len(ri)), (ri, ci)), shape=(n, n))\n        SNN = B @ B.T\n        snn_raw = np.array(SNN[ri, ci]).ravel()\n        snn_w = (snn_raw + 1.0) / (nn_k + 1.0)  # Smoothed, in (0, 1]\n        # Multi-scale self-tuning Gaussian kernel, weighted by SNN\n        scales = [s for s in [3, 5, 7, 10, 15, 20] if s < dists.shape[1]]\n        Wsum = None\n        for s in scales:\n            sig = np.maximum(dists[:, s], 1e-10)\n            g = np.exp(-di**2 / (np.repeat(sig, nn_k) * sig[ci] + 1e-10))\n            w = snn_w * g  # SNN-weighted Gaussian affinity\n            Ws = csr_matrix((w, (ri, ci)), shape=(n, n))\n            Ws = (Ws + Ws.T) / 2.0\n            Wsum = Ws if Wsum is None else Wsum + Ws\n        W = Wsum * (1.0 / len(scales))\n        # Normalized spectral decomposition (Ng-Jordan-Weiss)\n        deg = np.array(W.sum(axis=1)).ravel()\n        dinv = np.where(deg > 0, 1.0 / np.sqrt(deg), 0.0)\n        Dsp = csr_matrix((dinv, (range(n), range(n))), shape=(n, n))\n        Lsym = Dsp @ W @ Dsp\n        try:\n            _, V = eigsh(Lsym, k=k, which='LM')\n        except Exception:\n            e, Va = np.linalg.eigh(Lsym.toarray())\n            V = Va[:, np.argsort(-e)[:k]]\n        V = V / np.maximum(np.linalg.norm(V, axis=1, keepdims=True), 1e-10)\n        self.labels_ = KMeans(\n            n_clusters=k, random_state=self.random_state, n_init=50, max_iter=500\n        ).fit_predict(V)\n        return self\n\n    def predict(self, X):\n        if self.labels_ is None:\n            self.fit(X)\n        return self.labels_\n\n\ndef custom_distance(x, y):\n    return np.sqrt(np.sum((x - y) ** 2))\n\n"
7}
Tool ResultStep 3
OK: Replaced lines 36..110 with 86 line(s) in scikit-learn/custom_clustering.py. Editable range: 36–121.

[Current file: scikit-learn/custom_clustering.py | editable: 36–121 | total: 222 lines]
    36  # ================================================================
    37  # EDITABLE -- agent modifies this section (lines 36 to 109)
    38  # ================================================================
       ... (80 more lines) ...
   119  def custom_distance(x, y):
   120      return np.sqrt(np.sum((x - y) ** 2))
   121  
AssistantStep 4test
Tool ResultStep 4
[Test #2] (1 test remaining; call submit(n=N) to choose which test result to submit as final)

### blobs (scripts/blobs.sh)
Training progress (blobs):
TRAIN_METRICS stage=fitting
TRAIN_METRICS stage=done
TRAIN_METRICS ari=0.938866
TRAIN_METRICS nmi=0.939305
TRAIN_METRICS silhouette=0.664755
ari_blobs: 0.938866
nmi_blobs: 0.939305
silhouette_blobs: 0.664755

### moons (scripts/moons.sh)
Training progress (moons):
TRAIN_METRICS stage=fitting
TRAIN_METRICS stage=done
TRAIN_METRICS ari=1.000000
TRAIN_METRICS nmi=1.000000
TRAIN_METRICS silhouette=0.385298
ari_moons: 1.000000
nmi_moons: 1.000000
silhouette_moons: 0.385298

[Leaderboard] Results saved: {'ari_blobs': 0.938866, 'nmi_blobs': 0.939305, 'silhouette_blobs': 0.664755, 'elapsed_blobs': 3, 'ari_moons': 1.0, 'nmi_moons': 1.0, 'silhouette_moons': 0.385298, 'elapsed_moons': 3, 'ari_digits': 0.664351, 'nmi_digits': 0.779038, 'silhouette_digits': 0.136725, 'elapsed_digits': 2}
AssistantStep 5submit
Tool Input
1{
2  "n": 2
3}
Tool ResultStep 5
[submit] Submitting result from test #2 as final.

### blobs (scripts/blobs.sh)
Training progress (blobs):
TRAIN_METRICS stage=fitting
TRAIN_METRICS stage=done
TRAIN_METRICS ari=0.938866
TRAIN_METRICS nmi=0.939305
TRAIN_METRICS silhouette=0.664755
ari_blobs: 0.938866
nmi_blobs: 0.939305
silhouette_blobs: 0.664755

### moons (scripts/moons.sh)
Training progress (moons):
TRAIN_METRICS stage=fitting
TRAIN_METRICS stage=done
TRAIN_METRICS ari=1.000000
TRAIN_METRICS nmi=1.000000
TRAIN_METRICS silhouette=0.385298
ari_moons: 1.000000
nmi_moons: 1.000000
silhouette_moons: 0.385298

### digits (scripts/digits.sh)
Training progress (digits):
TRAIN_METRICS stage=fitting
TRAIN_METRICS stage=done
TRAIN_METRICS ari=0.664351
TRAIN_METRICS nmi=0.779038
TRAIN_METRICS silhouette=0.136725
ari_digits: 0.664351
nmi_digits: 0.779038
silhouette_digits: 0.136725

[submit] Finalized test #2 as final.

[Leaderboard] Results saved: {'ari_blobs': 0.938866, 'nmi_blobs': 0.939305, 'silhouette_blobs': 0.664755, 'ela