Add Set2Set Aggregation#6
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MarcS18 wants to merge 3 commits intochemprop:mainfrom
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fix equation formatting on github
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Description
This PR adds a Chemprop compatible version of the Set2Set aggregation function [1]. Set2Set is an aggregation function designed to map a set of input vectors to a single, permutation-invariant graph-level or set-level embedding. It is used in molecular property prediction tasks as a readout function to aggregate node-level information, ensuring the output is invariant to the input order of atoms.
This code is tested and working with Chemprop 2.2.1
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