16 papers
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…
Variational Bayesian Flow Network for Graph Generation
Yida Xiong, Jiameng Chen, Xiuwen Gong +3
Graph generation aims to sample discrete node and edge attributes while satisfying coupled structural constraints. Diffusion models for graphs often adopt largely factorized forwar…
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…