Option
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Description
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Name your SOM
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Enter a
descriptive name of the Self Organizing Map
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iterations
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Generating a
SOM requires several iterations of placing the target compounds on the
map and allowing the map's nodes to adjust itself and it's neighbors to
become even more similar to the compounds that the nodes are most
similar. The number of iterations controls the number of times
that this happens for all compounds.
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Learning Rate
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The learning
rate controls how quickly each node becomes more similar to compounds
that it is closest to during each iteration. A value of 1 means
that each time a node is the most similar to a given compound, then it
will adjust itself to be exactly like the compound. In general,
slower learning rates allow more compounds to be attracted to a given
node. Although, slower learning rates usually require more
iterations.
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Learning Radius
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In addition to
a node becoming more similar to a compound, it can drag it's neighbors
along for the ride. In this fashion, not only do structurally
similar compounds become attracted to a node, but the surrounding nodes
also contain groups of compounds similar to their neighbors. A
larger learning radius will dramatically slow down the SOM generation.
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Quick SOM
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Using the
quick som option restricts compounds to only be checked in
neighborhoods that they were previously attracted to. In most
cases, the quick SOM will have very little effect, but in some cases it
might not group structures correctly.
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Randomize
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The order of
compounds used in the training process can generate different
Self-Organizing Maps. It is usually a good idea to randomize the
presentation.
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Maximum
Compounds
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Sometimes you
might select a large number of compounds to build a Self-Organizing Map
from. You might want to select a number of training compounds to
build your map as opposed to generating the map on all compounds.
You will be able to place the remaining compounds on the map at a later
time.
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Map size rows
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The map size
controls the number of nodes in the Self-Organizing map. A larger
map takes longer to generate and will produce smaller clusters (in
general). Sometimes it is useful to generate a smaller map and
then progressively make the map size larger.
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Map size cols
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See map size
rows
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Help
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