Molecular representation shapes the balance between target fidelity and exploration in flow based polymer generation
Year: 2026
Type: preprint
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 °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.
Source: arXiv (Cornell University)
Author: Zhang, Tianren
Institution: University of Delaware
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Awards: G1453181110, Track 4: Advanced CI Coordination Ecosystem: Monitoring and Measurement Services, G3251540411, G3562386289, Track 1: ACCESS Resource Allocations Marketplace and Platform Services (RAMPS), G4010157413, ACO: An Open CI Ecosystem to Advance Scientific Discovery (OpenCI), Track 3: COre National Ecosystem for CyberinfrasTructure (CONECT), G5367127336, G5464919783, Track 2: Customized Multi-tier Assistance, Training, and Computational Help (MATCH) for End User ACCESS to CI
OpenAlex ID: W7213397699