AI-driven Inverse Design of High-performance Viscosity Modifiers

Zhi-Wei Wang; Ze-Xuan Pu; Li-Feng Xu; Shi-Chao Li; Jian Zhang; Jian Jiang

doi:10.1007/s10118-025-3404-9

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AI-driven Inverse Design of High-performance Viscosity Modifiers

RAPID COMMUNICATION | Updated：2025-09-26

- AI-driven Inverse Design of High-performance Viscosity Modifiers
- AI-driven Inverse Design of High-performance Viscosity Modifiers
- 高分子科学（英文） 2025年43卷第10期页码：1700-1706
- Affiliations：
  
  a.CNOOC Research Institute Co., Ltd., Beijing 100028, China
  b.State Key Laboratory of Offshore Oil and Gas Exploitation, Beijing 102209, China
  c.Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
  d.University of Chinese Academy of Sciences, Beijing 100049, China
- Author bio：
  
  zhangjian@cnooc.com.cn (J.Z.)
  jiangj@iccas.ac.cn (J.J.)
- Funds：
  
  This work was financially supported by the Key Technologies R&D Program of China National Offshore Oil Corporation (No. KJGG2021-0504).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-025-3404-9.
- DOI：10.1007/s10118-025-3404-9
  中图分类号：
- 收稿日期：2025-06-25，
  
  录用日期：2025-06-25，
  
  网络出版日期：2025-09-10，
  
  纸质出版日期：2025-10-05
- Accepted：
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Wang, Z. W.; Pu, Z. X.; Xu, L. F.; Li, S. C.; Zhang, J.; Jiang, J. AI-driven inverse design of high-performance viscosity modifiers. Chinese J. Polym. Sci. 2025, 43, 1700–1706

Zhi-Wei Wang, Ze-Xuan Pu, Li-Feng Xu, et al. AI-driven Inverse Design of High-performance Viscosity Modifiers[J]. Chinese journal of polymer science, 2025, 43(10): 1700-1706.
Wang, Z. W.; Pu, Z. X.; Xu, L. F.; Li, S. C.; Zhang, J.; Jiang, J. AI-driven inverse design of high-performance viscosity modifiers. Chinese J. Polym. Sci. 2025, 43, 1700–1706 DOI： 10.1007/s10118-025-3404-9.

Zhi-Wei Wang, Ze-Xuan Pu, Li-Feng Xu, et al. AI-driven Inverse Design of High-performance Viscosity Modifiers[J]. Chinese journal of polymer science, 2025, 43(10): 1700-1706. DOI： 10.1007/s10118-025-3404-9.

摘要

An AI-driven inverse design framework identifies optimal polymer structures for enhanced oil recovery by mapping target viscosity to molecular features

achieving a 12% improvement in viscosity through simulation-guided optimization of polymer topology and functionality.

Abstract

Polymer flooding is a widely used technique in enhanced oil recovery (EOR)

but its effectiveness is often hindered by the poor viscosity retention of conventional polymers like hydrolyzed polyacrylamide (HPAM) under high-salinity conditions. Although recent advances in molecular engineering have concentrated on modifying polymer architecture and functional groups to address this issue

the complex interplay among polymer topology

charge distribution and hydrophilic-hydrophobic balance renders rational molecular design challenging. In this work

we present an AI-driven inverse design framework that directly maps target viscosity performance back to optimal molecular structures. Guided by practical molecular design strategies

the topological features (grafting density

side-chain length) and functional group-related features (copolymerization ratio

hydrophilic-hydrophobic balance) are encoded into a multidimensional design space. By integrating dissipative particle dynamics simulations with particle swarm algorithm

the framework efficiently explores the design space and identifies non-intuitive

high-performing polymer structure. The optimized polymer achieves a 12% enhancement in viscosity

attributed to the synergistic effect of electrostatic chain extension and hydrophobic aggregation. This study demonstrates the promise of AI-guided inverse design for developing next-generation EOR polymers and provides a generalizable approach for the discovery of functional soft materials.

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references

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