UniField: RBF-Guided Electron Density Fusion for Enhanced Molecular Representations
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arXiv
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| Autori principali: | , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866917526212968448 |
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| author | Zhang, Wei Li, Kun Chen, Jiameng Yu, Jiajun Zheng, Yizhen Cao, Duanhua Hu, Wenbin |
| author_facet | Zhang, Wei Li, Kun Chen, Jiameng Yu, Jiajun Zheng, Yizhen Cao, Duanhua Hu, Wenbin |
| contents | Current 3D geometric molecular representations predominantly focus on discrete atomic skeletons, inherently overlooking the continuous electron density (ED) field that fundamentally governs microscopic quantum behaviors. Consequently, these purely topological models suffer from critical representational blind spots, particularly in capturing long-range electron delocalization and non-covalent interactions, imposing a severe theoretical ceiling on predicting complex quantum properties. To bridge this physical gap and standardize research in electron density-enhanced molecular learning, we first construct the large-scale UniField-ED Benchmark. Comprising the QM9-ED and QMugs-ED datasets, this benchmark provides natively aligned discrete graphs and high-fidelity ED point clouds. Building upon this data infrastructure, we introduce UniField, an SE(3)-equivariant multimodal architecture that intrinsically intertwines discrete topological graphs with continuous quantum electronic environments. Extensive empirical evaluations across all three benchmarks demonstrate that UniField establishes new state-of-the-art performance. Specifically, UniField achieves a 14.8% improvement in overall predictive performance against the leading topology-only SOTA on the ED5-OE benchmark, alongside a 37.0% performance gain over top pure-ED models. Furthermore, on the complex drug-like dataset QMugs-ED, it yields a striking 28.2% average precision improvement across frontier orbital properties. Alongside new SOTA results on QM9-ED, our method establishes a rigorous foundation for next-generation computational chemistry. Code and datasets are anonymously available at https://anonymous.4open.science/r/UniField-ED-5B1B. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_24013 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | UniField: RBF-Guided Electron Density Fusion for Enhanced Molecular Representations Zhang, Wei Li, Kun Chen, Jiameng Yu, Jiajun Zheng, Yizhen Cao, Duanhua Hu, Wenbin Chemical Physics Current 3D geometric molecular representations predominantly focus on discrete atomic skeletons, inherently overlooking the continuous electron density (ED) field that fundamentally governs microscopic quantum behaviors. Consequently, these purely topological models suffer from critical representational blind spots, particularly in capturing long-range electron delocalization and non-covalent interactions, imposing a severe theoretical ceiling on predicting complex quantum properties. To bridge this physical gap and standardize research in electron density-enhanced molecular learning, we first construct the large-scale UniField-ED Benchmark. Comprising the QM9-ED and QMugs-ED datasets, this benchmark provides natively aligned discrete graphs and high-fidelity ED point clouds. Building upon this data infrastructure, we introduce UniField, an SE(3)-equivariant multimodal architecture that intrinsically intertwines discrete topological graphs with continuous quantum electronic environments. Extensive empirical evaluations across all three benchmarks demonstrate that UniField establishes new state-of-the-art performance. Specifically, UniField achieves a 14.8% improvement in overall predictive performance against the leading topology-only SOTA on the ED5-OE benchmark, alongside a 37.0% performance gain over top pure-ED models. Furthermore, on the complex drug-like dataset QMugs-ED, it yields a striking 28.2% average precision improvement across frontier orbital properties. Alongside new SOTA results on QM9-ED, our method establishes a rigorous foundation for next-generation computational chemistry. Code and datasets are anonymously available at https://anonymous.4open.science/r/UniField-ED-5B1B. |
| title | UniField: RBF-Guided Electron Density Fusion for Enhanced Molecular Representations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2605.24013 |