Analyzing Learned Molecular Representations for Property Prediction
نویسندگان
چکیده
منابع مشابه
Geodesics of learned representations
We develop a new method for visualizing and refining the invariances of learned representations. Given two reference images (typically, differing by some transformation), we synthesize a sequence of images lying on a path between them that is of minimal length in the space of a representation (a “representational geodesic”). If the transformation relating the two reference images is an invarian...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2019
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.9b00237