Molecular representation shapes the balance between target fidelity and exploration in flow based polymer generation
Designing polymers with targeted properties requires navigating vast chemical spaces from limited labeled data. Here we introduce PolyLatentFlow, a framework based on continuous-time flow matching in latent space for unconditional and conditional polymer generation, together with LlamaUni, a multimodal representation combining polymer sequence and 3D structural information. In unconditional generation, PolyLatentFlow with LlamaUni produced the largest yield of valid candidates novel relative to PolyInfo among the evaluated unconditional generators while maintaining high diversity. For $T_g$ conditioning, generated property distributions shifted systematically across a 200 °C target range....
| Authors | Tianren Zhang |
|---|---|
| Primary category | physics.chem-ph |
| Published | 10 September 2026 |
| Last updated at source | 10 September 2026 |
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