Author: Marcus Ludwig; Louis-Félix Nothias; Kai Dührkop; Irina Koester; Markus Fleischauer; Martin A. Hoffmann; Daniel Petras; Fernando Vargas; Mustafa Morsy; Lihini Aluwihare; Pieter C. Dorrestein; Sebastian Böcker
Title: ZODIAC: database-independent molecular formula annotation using Gibbs sampling reveals unknown small molecules Document date: 2019_11_16
ID: 03uonbrv_98
Snippet: Second, we have to estimate conditional probabilities for all nodes z ∈ V . From (9), we infer that the conditional probability only changes for those nodes z where there is a change in the neighborhood N (z) of z, and remains constant for all others. To this end, we iterate over all z ∈ N (u), and decrease the log conditional probability of z by w(uz); then, we iterate over all z ∈ N (v), and increase the log conditional probability of z b.....
Document: Second, we have to estimate conditional probabilities for all nodes z ∈ V . From (9), we infer that the conditional probability only changes for those nodes z where there is a change in the neighborhood N (z) of z, and remains constant for all others. To this end, we iterate over all z ∈ N (u), and decrease the log conditional probability of z by w(uz); then, we iterate over all z ∈ N (v), and increase the log conditional probability of z by w(vz). Finally, for any node z ∈ N (u) ∪ N (v), we recompute its conditional probability using the exponential function. This can be carried out in time O(deg(u) + deg(v)); afterward, all conditional probabilities are correct for the new assignment A − {u} ∪ {v}.
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