Add Set2Set Aggregation#6
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JacksonBurns merged 4 commits intochemprop:mainfrom May 6, 2026
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Hi thanks for the contrbution @MarcS18 , I will get to reviewing this! |
fix equation formatting on github
JacksonBurns
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May 6, 2026
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Hi @MarcS18 thanks for you patience! This looks to be in great shape, nicely done figuring out all of the extra 'stuff' to get this added.
Going to add your name to the contributors and then merge.
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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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