Molecular representation shapes the balance between target fidelity and exploration in flow based polymer generation
Published 16 Sept 2026arXiv:2609.16028
Updated 12 h ago · first seen 16 Sept 2026
paper_01M2MD8BC7KYR3X42VXNPK66E5
Abstract
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 {\deg}C target range. In multi-property tasks, molecular representations showed similar surrogate target fidelity but differed markedly in validity, training-set replay, and structural proximity to labeled polymers. PolyLatentFlow with LlamaUni consistently combined high validity with low replay and achieved the largest per-attempt yield of nonreplayed target hits for CO$_2$/N$_2$ conditioning. These results demonstrate latent space flow matching for polymer inverse design and identify molecular representation as a key determinant of target control and exploration beyond labeled chemistry.
Organizations
Organizations 0
No organization stated. arXiv metadata does not carry affiliations; an organization is linked only when a model card or lab page cites the paper.
Models
Models introduced or described 0
Inbound described_by relations from model cards and documentation.
No model links this paper yet
Datasets
Datasets used 0
No dataset relation recorded.
Benchmarks
Benchmarks used 0
No benchmark relation recorded.
Code
Repositories & frameworks 0
No repository linked.
Timeline
Timeline 1
- New paperPaperMolecular representation shapes the balance between target fidelity and exploration in flow based polymer generation
New paper: Molecular representation shapes the balance between target fidelity and exploration in flow based polymer generation
arxiv
Sources
Sources 1
Tier 1 = official/primary, 2 = quality secondary, 3 = community, 4 = unverified. Every snapshot is archived; see all sources and the methodology.