{"paper":{"title":"Identifying Semantic Component for Robust Molecular Property Prediction","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.AI","q-bio.QM"],"primary_cat":"cs.LG","authors_text":"Guangyi Chen, Kun Zhang, Ruichu Cai, Yuguang Yan, Zhenhui Yang, Zhifeng Hao, Zijian Li, Zunhong Xu","submitted_at":"2023-11-08T17:01:35Z","abstract_excerpt":"Although graph neural networks have achieved great success in the task of molecular property prediction in recent years, their generalization ability under out-of-distribution (OOD) settings is still under-explored. Different from existing methods that learn discriminative representations for prediction, we propose a generative model with semantic-components identifiability, named SCI. We demonstrate that the latent variables in this generative model can be explicitly identified into semantic-relevant (SR) and semantic-irrelevant (SI) components, which contributes to better OOD generalization "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2311.04837","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2311.04837/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}