统一框架实现聚酰亚胺结构设计的精准预测与推荐,减少无效实验。
UniPolymer: A Unified Framework for Property Prediction, Structure Recommendation, and Evaluation in Polyimide Design

- 通过自监督学习建立结构-性能映射,提升生成一致性。
- 预测准确率R²达0.93,候选结构评估通过率达73.79%。
- 适合材料设计、高通量筛选及降低实验成本的研究者使用。
设计具有特定玻璃化转变温度(Tg)的聚酰亚胺结构极具挑战性。现有方法多聚焦于目标条件下的生成,缺乏对生成结构与目标性能一致性的评估,导致大量偏离设计目标的低质量候选结构进入后续流程,增加无效实验并延长研发周期。为此,我们提出UniPolymer,一个统一的聚酰亚胺设计框架,涵盖性质预测、目标条件生成、候选评估与结构推荐,并构建了包含10066个去重聚酰亚胺重复单元及Tg标签的数据库PITg-Curated。为增强生成结构与目标Tg的一致性,UniPolymer首先通过自监督化学语义学习、结构一致性增强和多尺度信息融合,建立可靠的结构-性能映射;随后采用连续-离散联合的Tg表示引导SELFIES的自回归生成。生成的候选结构经冻结的性质预测器与聚酰亚胺特异性结构约束评估后,按与目标Tg的偏差排序,避免偏离目标的结构进入验证阶段。实验表明,UniPolymer在性质预测上达到R²=0.93,候选评估通过率达73.79%,分别比最优基线高出2%和1.21%。同时,推荐候选物的预测Tg值与分子动力学模拟结果高度一致,显著减少了需进入高成本实验阶段的候选数量。
原文摘要 · Abstract (English)
Designing polyimide structures with specific glass transition temperatures (Tg) is highly challenging. Existing methods primarily focus on target-conditioned generation, lacking an assessment of the consistency between the generated structure and the target properties. This leads to low-quality candidates deviating from the design objective entering subsequent processes, increasing invalid experiments and prolonging the development cycle. To address this issue, we propose UniPolymer, a unified framework for property prediction, target-conditioned generation, candidate evaluation, and structure recommendation in polyimide design and a dataset containing 10066 deduplicated polyimide repeating units with Tg tags (PITg-Curated) was constructed. To improve the consistency between generated candidate structures and the target Tg, UniPolymer first establishes a reliable structure-property relationship mapping through self-supervised chemical semantic learning, structural consistency enhancement, and multi-scale information fusion. Subsequently, the model employs a continuous-discrete joint Tg representation to guide the autoregressive generation of SELFIES. The generated candidate structures are further evaluated using a frozen property predictor and polyimide-specific structural constraints, and ranked according to their deviation from the target Tg, thereby preventing structures deviating from the target from entering the subsequent validation stage. Experimental results show that UniPolymer achieved a property prediction accuracy of R^2=0.93 and a candidate structure evaluation pass rate of 73.79%, which are 2% and 1.21% higher than the best baseline, respectively. Meanwhile, the predicted Tg values of the recommended candidates are in high agreement with the results of molecular dynamics simulations, thereby reducing the number of candidates that enter the high-cost experimental stage.
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