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UMAP, t-SNE and PCA: How They Work and How to Set Them

Reference for umap-tsne-embedding-visualizer · 61 lines

AI & Machine Learning / Classical Machine Learningv1.0.0Updated OCT 25 20263 references2 scripts

t-SNE

  1. Converts high-dimensional distances into neighbour probabilities with a Gaussian per point whose width is set so its entropy matches log2(perplexity).
  2. Places points in 2-D, with a heavy-tailed Student-t kernel, to match those probabilities (KL divergence).
  3. The heavy tail pushes dissimilar points far apart: clusters look well separated regardless of their real gap.

Parameters:

  • perplexity (5-50; < n/3): roughly the number of effective neighbours. Small values fragment data into many small groups; large values show more global structure and run slower.
  • early_exaggeration (12): separates clusters early in optimisation; rarely changed.
  • learning_rate="auto" (max(n/early_exaggeration/4, 50)), max_iter 1000+ (n_iter was renamed).
  • init="pca": deterministic-ish, better global layout than random.
  • Barnes-Hut (method="barnes_hut") is O(n log n); exact is O(n²).
  • scikit-learn's TSNE has no transform for new points; openTSNE does.

UMAP

  1. Builds a fuzzy k-nearest-neighbour graph (n_neighbors) in the original space with local distance scaling.
  2. Optimises a low-dimensional layout whose fuzzy graph matches it (cross-entropy), with negative sampling.

Parameters:

  • n_neighbors (5-50, default 15): local vs global balance.
  • min_dist (0.0-0.99, default 0.1): minimum spacing in the layout; 0.0 for clustering, larger to spread points for display.
  • metric: any of euclidean, cosine, manhattan, correlation, haversine, custom numba functions.
  • n_components: 2-3 for plots, 5-20 as input to clustering.
  • random_state makes it reproducible but single-threaded; omit it (and set n_jobs) for speed.
  • densmap=True: preserves local density (sizes become more meaningful).
  • transform(X_new): embeds new points into an existing map; inverse_transform for some metrics.

PCA

Linear projection on maximum-variance directions; distances and global layout are preserved as far as two dimensions allow. Always show it as the baseline and report its explained variance.

Pre-reduction

For > 50 features (embeddings with 384-1536 dims, many tabular features), PCA to 50 components first: removes noise dimensions, speeds up k-NN, and rarely changes UMAP/t-SNE results materially. For cosine-based embeddings L2-normalise first.

Other methods

MethodStrength
PaCMAPbalances local and global structure; robust defaults
TriMaptriplet constraints; better global structure
openTSNEfast FFT-accelerated t-SNE, transform, exaggeration control
densMAPUMAP with density preservation
Parametric UMAPneural-network mapping; embeds new points quickly
MDS / Isomapdistance / geodesic preservation; small data

Large data

  • UMAP handles millions of points (approximate nearest neighbours via pynndescent).
  • t-SNE: openTSNE or FIt-SNE for > 100k points; subsample for exploration.
  • Plot with alpha / datashader to avoid overplotting.
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