14 papers
Architecture-Aware Explanation Auditing for Industrial Visual Inspection
Sibo Jia, Zihang Zhao, Kunrong Li
Industrial visual inspection systems increasingly rely on deep classifiers whose heatmap explanations may appear visually plausible while failing to identify the image regions that…
UniField: RBF-Guided Electron Density Fusion for Enhanced Molecular Representations
Wei Zhang, Kun Li, Jiameng Chen +4
Current 3D geometric molecular representations predominantly focus on discrete atomic skeletons, inherently overlooking the continuous electron density (ED) field that fundamentall…
When Molecular Similarity Works: Property Cliffs Reveal Hidden Errors
Di Hu, Kun Li, Haojie Rao +6
Accurate prediction of molecular properties underpins drug discovery and material design, yet even state-of-the-art models remain vulnerable to localized failure modes that aggrega…
Rethinking Molecular OOD Generalization via Target-Aware Source Selection
Zhuohao Lin, Kun Li, Jiameng Chen +4
Robust prediction of molecular properties under extreme out-of-distribution (OOD) scenarios is a pivotal bottleneck in AI-driven drug discovery. Current scaffold-splitting protocol…
From Single-Step Edit Response to Multi-Step Molecular Optimization
Haojie Rao, Kun Li, Yida Xiong +5
Conditional molecular optimization aims to edit a molecule to realize a specified property shift. In practice, structurally similar molecule data is scarce, while decisions are inh…
PCEvo: Path-Consistent Molecular Representation via Virtual Evolutionary
Kun Li, Longtao Hu, Yida Xiong +6
Molecular representation learning aims to learn vector embeddings that capture molecular structure and geometry, thereby enabling property prediction and downstream scientific appl…