Hi all,
Tomorrow Jennifer will give group meeting. See below for the title and
abstract. Note that group meeting this week will be in Converse 102 rather
than in the Div Room.
Best,
Ian
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Speaker: Jennifer Wei
Title: A new type of molecular fingerprint using convolutional neural
networks
Abstract: I will discuss a new type of molecular fingerprint (Neural
Fingerprints), developed by members of the Ryan Adams Group. Neural
fingerprints contain floating indices instead of binary indices and uses a
neural network as the basis of the fingerprint; the differentiability of
the fingerprint indices allows for increased similarity between the
representations of similar molecules. Additionally, when used to predict
molecular properties such as solubility and toxicity, the indices of the
fingerprints can be readily decomposed to visualize the fragments of the
training set molecules most strongly correlated with the predicted property.
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