arXiv:2509.10273cs.LG2025-09

用迁移学习+神经推荐系统,让少量实验数据也能精准预测离子液体性能。

A neural recommender system leveraging transfer learning for property prediction of ionic liquids

  • 先用模拟数据预训练,再用少量实验数据微调,提升预测精度。
  • 在5种关键性质上表现优异,4种性能显著提升,可预测70万种组合。
  • 适合需要快速筛选离子液体的化工研发人员使用。

离子液体(ILs)因其可精确调控的物理化学性质,正成为传统溶剂的理想替代品。然而,由于化学结构空间庞大且实验数据稀缺,准确预测其关键热物理性质仍具挑战。本文提出一种结合迁移学习与神经推荐系统(NRS)的数据驱动框架,利用稀疏实验数据实现可靠预测。该方法分两阶段:首先在固定温压条件下,基于COSMO-RS模拟数据预训练NRS模型;随后,用不同温压下的实验数据微调简单前馈神经网络。研究涵盖密度、黏度、表面张力、比热容和熔点共5项核心性质。结果表明,该框架支持同属性与跨属性知识迁移;密度、黏度和比热容的预训练模型可用于微调其余全部5个性质,其中4项性能显著提升。模型具备强外推能力,可对超过70万种离子液体组合进行性能预测,为过程设计中的筛选提供可扩展解决方案。本工作证明,融合模拟数据与迁移学习能有效缓解实验数据稀疏问题。

原文摘要 · Abstract (English)

Ionic liquids (ILs) have emerged as versatile replacements for traditional solvents because their physicochemical properties can be precisely tailored to various applications. However, accurately predicting key thermophysical properties remains challenging due to the vast chemical design space and the limited availability of experimental data. In this study, we present a data-driven transfer learning framework combined with a neural recommender system (NRS) to enable reliable property prediction for ILs using sparse experimental datasets. The approach involves a two-stage process: first, pre-training NRS models on COSMO-RS-based simulated data at fixed temperature and pressure, and second, fine-tuning simple feedforward neural networks with experimental data at varying temperatures and pressures. In this work, five essential IL properties are considered: density, viscosity, surface tension, heat capacity, and melting point. We find that the framework supports both within-property and cross-property knowledge transfer. Notably, pre-trained models for density, viscosity, and heat capacity are used to fine-tune models for all five target properties, achieving improved performance by a substantial margin for four of them. The model exhibits robust extrapolation to previously unseen ILs. Moreover, the final trained models enable property prediction for over 700,000 IL combinations, offering a scalable solution for IL screening in process design. This work highlights the effectiveness of combining simulated data and transfer learning to overcome sparsity in the experimental data.

离子液体迁移学习神经推荐属性预测

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