Chemical space using tSNE

t-distributed Stochastic Neighbor Embedding (tSNE) is a tool to visualize high-dimensional data. It converts similarities between data points to joint probabilities and tries to minimize the Kullback-Leibler divergence between the joint probabilities of the low-dimensional embedding and the high-dimensional data. t-SNE has a cost function that is not convex, i.e. with different initializations we can get different results.

See also:

• Cheminformatics

References:

• RDKit
• tSNE