TopoCompile: Molecular Generation with Exact Global Count Constraints
We introduce TopoCompile, which combines an autoregressive component-tree generator with a dynamic-programming compiler for supported component-additive integer counts.
ProofPaper ↗
Key points
- 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.
- TopoCompile represents molecules as trees of intact ring systems and individual atoms, making each supported count additive over components.
- Within the fixed component vocabulary and typed attachment rules, constrained decoding guarantees exact equality for supported non-negative, component-additive integer counts.
Sources (1)
- [1]TopoCompile: Molecular Generation with Exact Global Count ConstraintsarXiv (AI, ML, NLP, CV, robotics, multi-agent) · Oct 17, 07:10 AM
We introduce TopoCompile, which combines an autoregressive component-tree generator with a dynamic-programming compiler for supported component-additive integer counts.
Molecular generation designs novel molecules with desired structures and properties.
Extractive summary: sentences quoted from the sources.
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