cond-mat.mtrl-sci · 2026-05-30 · No. 12

Materials Science, 2026-05-30.

1 new papers in cond-mat.mtrl-sci. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

1 entries
  1. 01

    What drives performance in molecular MPNNs? An operator-level factorial benchmark

    Panyu Jiao, Shuizhou Chen, Yiheng Shen, Yuyang Wang, Runhai Ouyang, Wei Xie

    cond-mat.mtrl-sci · cs.AI · cs.LG

    Message-passing neural networks (MPNNs) are widely used for molecular property prediction, but their deployment as monolithic architectures makes it difficult to identify how specific message-passing operators affect performance. We present an operator-level factorial benchmark that decomposes 2D molecular MPNNs into the three families of message-seed initialization, node-edge fusion, and node update operators. The resulting 84 configurations...

    arxiv.org/abs/2605.30195 · PDF

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