Yiheng Shen
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126
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2026
What drives performance in molecular MPNNs? An operator-level factorial benchmark
The paper introduces an operator-level factorial benchmark for molecular MPNNs, finding that message construction (specifically concatenation-based mixing) is the primary determinant of performance, rather than the complexity of the node update mechanism.
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cond-mat.mtrl-scics.AIcs.LGRecentMay 28, 2026
What drives performance in molecular MPNNs? An operator-level factorial benchmark
Panyu Jiao, Shuizhou Chen, Yiheng Shen, Yuyang Wang +2 more
The paper introduces an operator-level factorial benchmark for molecular MPNNs, finding that message construction (specifically concatenation-based mixing) is the primary determinant of performance, r…
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