TopoCompile: Molecular Generation with Exact Global Count Constraints
Molecular generation designs novel molecules with desired structures and properties. Global count constraints specify molecular size, elemental composition, and ring content without prescribing detailed structure. Property-conditioned generators steer generation toward such targets but do not guarantee exact satisfaction. We introduce TopoCompile, which combines an autoregressive component-tree generator with a dynamic-programming compiler for supported component-additive integer counts. TopoCompile represents molecules as trees of intact ring systems and individual atoms, making each supported count additive over components. At each step, an autoregressive Transformer scores component an...
| Authors | Xiang Wu, Rong-Hua Li, Quanqing Xu et al. |
|---|---|
| Primary category | cs.LG |
| Published | 17 October 2026 |
| Last updated at source | 17 October 2026 |
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