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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Reconstruction of lossless molecular representations from fingerprints

Fig. 2

Conversion accuracy of each structural fingerprint to SMILES (left) and SELFIES (right) demonstrated using cumulative column-stacked bar plots along with the number of training steps, from 25K to 500K steps (right color map). The results are based on the Tanimoto exactness, the percentage of \(T_\text{c} = 1.0\) reconstructions, computed periodically during training with a sparse form of an extended connectivity fingerprint (ECFP) of radius 1. Each bar represents the progress over the iterations for the given step intervals

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