Chemical agents designed for oilfield development: A new paradigm empowered by artificial intelligence
Abstract view|10|times PDF download|0|times
Abstract
With the ongoing rise in global energy demand, the importance of enhanced oil recovery in oilfield development is becoming increasingly prominent. However, traditional chemical flooding agents face bottlenecks such as poor adaptability to application environments, unclear coupling mechanisms regarding multiple factors, as well as long research and development cycles. This paper systematically discusses the innovative paradigm of oilfield chemical agent development driven by artificial intelligence and proposes four core technological breakthroughs. Firstly, artificial intelligence-empowered molecular simulation technology can reveal the behavior mechanisms of flooding agents under extreme conditions. Secondly, intelligent molecular design using generative adversarial networks and reinforcement learning breaks through the traditional trial-and-error model. Thirdly, the construction of a data-mechanism dual-driven multi-objective optimization model achieves the collaborative prediction of physicochemical properties, economic benefits and environ mental friendliness. Lastly, an integrated system of robotic chemist and high-throughput experimental platforms forms a closed-loop system of “artificial intelligence design - automated synthesis- online detection”, yielding a complete ecosystem. The analysis of the current technological development challenges and future development directions reveals that the artificial intelligence-empowered intelligent Research and Development system is expected to promote the transformation of chemical flooding technology toward efficiency, environmental protection and sustainable development, providing a new standard for intelligent oil and gas field development.
Document Type: Invited review
Cited as: Wei, K., Zhou, M., Huang, J., Zhang, Q., Ding, B., Lyu, W., Peng, M. Chemical agents designed for oilfield development: A new paradigm empowered by artificial intelligence. Advances in Geo-Energy Research, 2025, 17(1): 1-16. https://doi.org/10.46690/ager.2025.07.01
Keywords
Full Text:
PDFReferences
Abramson, J., Adler, J., Dunger, J., et al. Accurate structure prediction of biomolecular interactions with AlphaFold 3. Nature, 2024, 630(8016): 493-500.
Aldossary, A., Campos-Gonzalez-Angulo, J. A., Pablo-Garcia, S., et al. In silico chemical experiments in the age of AI: From quantum chemistry to machine learning and back. Advanced Materials, 2024, 36(30): 2402369.
Batzner, S., Musaelian, A., Sun, L., et al. E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. Nature Communications, 2022, 13(1): 2453.
Bertazzo, M., Gobbo, D., Decherchi, S., et al. Machine learn ing and enhanced sampling simulations for computing the potential of mean force and standard binding free energy. Journal of Chemical Theory and Computation, 2021, 17(8): 5287-5300.
Bhowmik, D., Zhang, P., Fox, Z., et al. Enhancing molecular design efficiency: Uniting language models and gener ative networks with genetic algorithms. Patterns, 2024, 5(4): 100947.
Chang, L., Pope, G. A., Jang, S. H., et al. Prediction of microemulsion phase behavior from surfactant and co solvent structures. Fuel, 2019, 237: 494-514.
Chen, K., Li, J., Wang, K., et al., Chemist-X: Large language model-empowered agent for reaction condition recommendation in chemical synthesis. ArXiv Preprint ArXiv: 2311.10776, 2024.
Dai, C., You, Q., Zhao, M., et al. Principles of Enhanced Oil Recovery. Singapore, Springer Nature Singapore, 2023.
Delforce, L., Duprat, F., Ploix, J. L., et al. Fast prediction of the equivalent alkane carbon number using graph machines and neural networks. ACS Omega, 2022, 7(43): 38869-38881.
Druetta, P., Raffa, P., Picchioni, F. Chemical enhanced oil recovery and the role of chemical product design. Applied Energy, 2019, 252: 113480.
Du, Y., Jamasb, A. R., Guo, J., et al. Machine learning aided generative molecular design. Nature Machine Intelligence, 2024, 6(6): 589-604.
Fakhruldeen, H., Pizzuto, G., Glowacki, J., et al. AR Chemist: Autonomous robotic chemistry system architecture. Paper Presented at 2022 International Conference on Robotics and Automation (ICRA), Philadelphia, PA, 23-27 May, 2022.
Furth, N. R., Imel, A. E., Zawodzinski, T. A. Comparison of machine learning approaches for prediction of the equivalent alkane carbon number for microemulsions based on molecular properties. The Journal of Physical Chemistry A, 2024, 128(32): 6763-6773.
Grantham, K., Mukaidaisi, M., Ooi, H. K., et al. Deep evolutionary learning for molecular design. IEEE Computational Intelligence Magazine, 2022, 17(2): 14-28.
Ha, T., Lee, D., Kwon, Y., et al. AI-driven robotic chemist for autonomous synthesis of organic molecules. Science Advances, 2023, 9(44): eadj0461.
Horstemeyer, M. F. Multiscale modeling: A review, in Practical Aspects of Computational Chemistry: Methods, Concepts and Applications, edited by J. Leszczynski and M. K. Shukla, Springer Netherlands, Dordrecht, pp. 87-135, 2010.
Ibrahim, A. F. Prediction of shale wettability using different machine learning techniques for the application of CO2 sequestration. International Journal of Coal Geology, 2023, 276: 104318.
IEA. World Energy Outlook 2024, IEA, Paris, France, 2024.
Iskandarov, J., Ahmed, S., Fanourgakis, G. S., et al. Predicting and optimizing CO2 foam performance for enhanced oil recovery: A machine learning approach to foam formulation focusing on apparent viscosity and interfacial tension. Marine and Petroleum Geology, 2024a, 170: 107108.
Iskandarov, J., Fanourgakis, G. S., Ahmed, S., et al. Machine learning prediction and optimization of CO2 foam performance for enhanced oil recovery and carbon seques tration: Effect of surfactant type and operating conditions. Geoenergy Science and Engineering, 2024b, 240: 213064.
Joshi, S. Y., Deshmukh, S. A. A review of advancements in coarse-grained molecular dynamics simulations. Molec ular Simulation, 2021, 47(10-11): 786-803.
Kadurin, A., Nikolenko, S., Khrabrov, K., et al. druGAN: An advanced generative adversarial autoencoder model for de novo generation of new molecules with desired molecular properties in silico. Molecular Pharmaceutics, 2017, 14(9): 3098-3104.
Kamal, M. S., Hussein, I. A., Sultan, A. S. Review on surfactant flooding: Phase behavior, retention, IFT, and field applications. Energy & Fuels, 2017, 31(8): 7701-7720.
Kamaludin, N. A., Suhaidi, N. N. S., Ismail, N. Green surfactants for enhanced oil recovery: A review. Materials Today: Proceedings, 2024, 107: 243-248.
Kang, P., Shang, C., Liu, Z., Large-scale atomic simulation via machine learning potentials constructed by global potential energy surface exploration. Accounts of Chemical Research, 2020, 53(10): 2119-2129.
Karimov, D., Toktarbay, Z. Enhanced oil recovery: Techniques, strategies, and advances. ES Materials & Manufacturing, 2023, 23(2): 1005.
Karniadakis, G., Be¸ skök, A., Aluru, N. Microflows and Nanoflows: Fundamentals and Simulation. New York, NY, Springer, 2005.
Keith, J. A., Vassilev-Galindo, V., Cheng, B., et al. Com bining machine learning and computational chemistry for predictive insights into chemical systems. Chemical Reviews, 2021, 121(16): 9816-9872.
Keradeh, M. P., Khanghah, A. M. Experimental investigation and machine learning modeling of diethylenetriamine pentaaceticacid agents in sandstone rock wettability alteration: Implications for enhanced oil recovery processes. Journal of Molecular Liquids, 2024, 404: 124959.
Kirch, A., Razmara, N., Mamani, V. F. S., et al. Multiscale molecular modeling applied to the upstream oil & gas industry challenges. Polytechnica, 2020, 3(1): 54-65.
Krenn, M., Häse, F., Nigam, A., et al. Self-referencingem bedded strings (SELFIES): A 100% robust molecular string representation. Machine Learning: Science and Technology, 2020, 1(4): 045024.
Laio, A., Parrinello, M. Escaping free-energy minima. Proceedings of the National Academy of Sciences, 2002, 99(20): 12562-12566.
Larestani, A., Mousavi, S. P., Hadavimoghaddam, F., et al. Predicting the surfactant-polymer flooding performance in chemical enhanced oil recovery: Cascade neural network and gradient boosting decision tree. Alexandria Engineering Journal, 2022, 61(10): 7715-7731.
Li, H., Yu, H., Cao, N., et al. Applications of artificial intelligence in oil and gas development. Archives of Computational Methods in Engineering, 2021, 28(3): 937-949.
Liu, C., Wang, J., Wang, J., et al. Accurate modeling of crude oil and brine interfacial tension via robust machine learning approaches. Scientific Reports, 2024, 14(1): 28800.
Liu, D., Zhang, F., Liu, Z., et al. A review of machine learning potentials and their applications to molecular simulation. CIESC Journal, 2024, 75(4): 1241-1255. (in Chinese)
Liu, X., Zhang, W., Tong, X., et al. MolFilterGAN: A pro gressively augmented generative adversarial network for triaging AI-designed molecules. Journal of Cheminformatics, 2023, 15(1): 42.
Lu, D., Wang, H., Chen, M., et al. 86 PFLOPS deep potential molecular dynamics simulation of 100 million atoms with ab initio accuracy. Computer Physics Communications, Amsterdam, 2021, 259: 107624.
Lu, J., Pan, J., Mo, Y., et al. Automated intelligent platforms for high-throughput chemical synthesis. Artificial Intelligence Chemistry, 2024, 2(1): 100057.
Lv, W., Zhou, Z., Zhang, Q., et al. Study on the mechanism of surfactant flooding: Effect of betaine structure. Advances in Geo-Energy Research, 2023, 146-158.
Maia, K. C. B., Densy dos Santos Francisco, A., Moreira, M. P., et al. Advancements in surfactant carriers for enhanced oil recovery: Mechanisms, challenges, and opportunities. ACS Omega, 2024, 9(35): 36874-36903.
Majewski, M., Pérez, A., Thölke, P., et al. Machine learning coarse-grained potentials of protein thermodynamics. Nature Communications, 2023, 14(1): 5739.
Mao, Y., He, Q., Zhao, X. Designing complex architectured materials with generative adversarial networks. Science Advances, 2020, 6(17): eaaz4169.
Matsuzaka, Y., Uesawa, Y. A deep learning-based quantitative structure-activity relationship system construct prediction model of agonist and antagonist with high performance. International Journal of Molecular Sciences, 2022, 23(4): 2141.
McLoughlin, K. S., Shi, D., Mast, J. E., et al. Generative molecular design and experimental validation of selective histamine H1 inhibitors. bioRxiv(p. 2023.02.14.528391), 2023.
Millemann, R. E., Haynes, R. J., Boggs, T. A., et al. Enhanced oil recovery: Environmental issues and state regulatory programs. Environment International, 1982, 7(3): 165-177.
Mouallem, J., Raza, A., Glatz, G., et al. Estimation of CO2 Brine interfacial tension using machine learning: Implications for CO2 geo-storage. Journal of Molecular Liquids, 2024, 393: 123672.
Nguyen, T., Karolak, A. Transformer graph variational autoencoder for generative molecular design. Biophysical Journal, 2025.
Nnadili, M., Okafor, A. N., Olayiwola, T., et al. Surfactant specific AI-driven molecular design: Integrating generative models, predictive modeling, and Reinforcement Learning for tailored surfactant synthesis. Industrial & Engineering Chemistry Research, 2024, 63(14): 6313-6324.
Nnadili, M., Okafor, A., Olayiwola, T., et al. Generative AI driven molecular design: Combining predictive models and reinforcement learning for tailored molecule gener ation. ChemRxiv, 2023.
O’Neill, S. AI-driven robotic laboratories show promise. Engineering, 2021, 7(10): 1351-1353.
Peng, G. C. Y., Alber, M., Buganza Tepole, A., et al. Multiscale modeling meets machine learning: What can we learn? Archives of Computational Methods in Engineer ing, 2021, 28(3): 1017-1037.
Peter, C., Kremer, K. Multiscale simulation of soft matter systems-from the atomistic to the coarse-grained level and back. Soft Matter, 2009, 5(22): 4357-4366.
Qu, J., Wan, Y., Tian, M., et al. Microemulsions based on diverse surfactant molecular structure: Comparative analysis and mechanistic study. Processes, 2023, 11(12): 3409.
Rahmanian, F., Flowers, J., Guevarra, D., et al. Enabling modular autonomous feedback-loops in materials science through hierarchical experimental laboratory automation and orchestration. Advanced Materials Interfaces, 2022, 9(8): 2101987.
Rashidi-Khaniabadi, A., Rashidi-Khaniabadi, E., Amiri Ramsheh, B., et al. Modeling interfacial tension of surfactant-hydrocarbon systems using robust tree-based machine learning algorithms. SCIENTIFIC REPORTS, Berlin, 2023, 13(1): 10836.
Roch, L. M., Häse, F., Kreisbeck, C., et al. ChemOS: Orches trating autonomous experimentation. Science Robotics, 2018, 3(19): eaat5559.
Rosen, M. J., Surfactants and Interfacial Phenomena. Hobo ken, USA, John Wiley & Sons, 2012.
Saberi, H., Karimian, M., Esmaeilnezhad, E. Performance evaluation of ferro-fluids flooding in enhanced oil recovery operations based on machine learning. Engineer ing Applications of Artificial Intelligence, 2024, 132: 107908.
Sabhapondit, A., Borthakur, A., Haque, I. Characterization of acrylamide polymers for enhanced oil recovery. Journal of Applied Polymer Science, 2003, 87(12): 1869-1878.
Sadeghi, S., Canty, R. B., Mukhin, N., et al. Engineering a sustainable future: Harnessing automation, robotics, and artificial intelligence with self-driving laboratories, ACS Sustainable Chemistry & Engineering, 2024, 12(34): 12695-12707.
Santo, K. P., Neimark, A. V. Dissipative particle dynamics simulations in colloid and interface science: A review. Advances in Colloid and Interface Science, 2021, 298: 102545.
Schütt, K., Kindermans, P. J., Sauceda Felix, H. E., et al., SchNet: A continuous-filter convolutional neural network for modeling quantum interactions. ArXiv Preprint ArXiv: 1706.08566, 2017.
Seifrid, M., Pollice, R., Aguilar-Granda, A., et al. Autonomous chemical experiments: Challenges and perspectives on establishing a self-driving lab. Accounts of Chemical Research, 2022, 55(17): 2454-2466.
Shakeel, M., Pourafshary, P., Hashmet, M. R., et al. Application of machine learning techniques to predict viscosity of polymer solutions for enhanced oil recovery. Energy Systems, 2023.
Shang, C., Kang, P., Liu, Z. Development and application of atomic simulation software based on machine learning potentials. Journal of the Chinese Ceramic Society, 2023, 51(2): 476. (in Chinese)
Shi, J., Wu, Z., Deng, Q., et al. Synthesis of hydrophobically associating polymer: Temperature resistance and salt tol erance properties. Polymer Bulletin, 2022, 79(7): 4581-4591.
Shilko, E. V., Dmitriev, A. I., Balokhonov, R. R., et al. Multiscale modeling and computer-aided design of advanced materials with hierarchical structure. Physical Mesomechanics, 2024, 27(5): 493-517.
Shinkle, E., Pachalieva, A., Bahl, R., et al. Thermodynamic transferability in coarse-grained force fields using graph neural networks. Journal of Chemical Theory and Computation, 2024, 20(23): 10524-10539.
Sippl, W., Robaa, D., Qsar/Qspr, in Applied Chemoinformat ics,edited by Thomas, E., Johann, G., Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, pp. 9-52, 2018.
Sun, Q., Ertekin, T., Zhang, M., et al. A comprehensive techno-economic assessment of alkali-surfactant-polymer flooding processes using data-driven approaches. Energy Reports, 2021, 7: 2681-2702.
Szymanski, N. J., Rendy, B., Fei, Y., et al. An autonomous laboratory for the accelerated synthesis of novel materials. Nature. 2023, 624(7990): 86-91.
Tartakovsky, A. M., Panchenko, A. Pairwise force smoothed particle hydrodynamics model for multiphase flow: Sur face tension and contact line dynamics. Journal of Com putational Physics, 2016, 305: 1119-1146.
Taylor, K. C., Nasr-El-Din, H. A. Water-soluble hydrophobically associating polymers for improved oil recovery: A literature review. Journal of Petroleum Science and Engineering, 1998, 19(3): 265-280.
Tom, G., Schmid, S. P., Baird, S. G., et al. Self-driving lab oratories for chemistry and materials science. Chemical Reviews, 2024, 124(16): 9633-9732.
Tropsha, A., Isayev, O., Varnek, A., et al. Integrating QSAR modelling and deep learning in drug discovery: The emergence of deep QSAR. Nature Reviews Drug Dis covery, 2024, 23(2): 141-155.
Vamathevan, J., Clark, D., Czodrowski, P., et al. Applications of machine learning in drug discovery and development. Nature Reviews Drug Discovery, 2019, 18(6): 463-477.
Wan, W., Zhao, J., Harwell, J. H., et al. Characterization of crude oil equivalent alkane carbon number (EACN) for surfactant flooding design. Journal of Dispersion Science and Technology, 2016, 37(2): 280-287.
Wang, H., Zhang, L., Han, J., et al. DeePMD-kit: A deep learning package for many-body potential energy rep resentation and molecular dynamics. Computer Physics Communications, 2018, 228: 178-184.
Wang, J., Sun, H., Huang, Z., et al. Current status and prospect of percolation theory and development technologies of oil and gas reservoirs. Science and Techology Foresight, 2023, 2(2): 131-144. (in Chinese)
Wang, L., Zhang, Y., Zou, R., et al., Applications of molecular dynamics simulation in studying shale oil reservoirs at the nanoscale: Advances, challenges and perspectives. Petroleum Science, 2025, 22(1): 234-254.
Wang, S., Feng, Q., Javadpour, F., et al. Multiscale modeling of gas transport in shale matrix: An integrated study of molecular dynamics and rigid-pore-network model. SPE Journal, 2020, 25(3): 1416-1442.
Wang, Z., Chen, A., Tao, K., et al., MatGPT: A vane of mate rials informatics from past, present, to future. Advanced Materials, 2024, 36(6): 2306733.
Waqar, A., Othman, I., Shafiq, N., et al. Applications of AI in oil and gas projects towards sustainable development: A systematic literature review. Artificial Intelligence Re view, 2023, 56(11): 12771-12798.
Wen, T., Zhang, L., Wang, H., et al. Deep potentials for materials science. Materials Futures, 2022, 1(2): 022601.
Xiong, B., Loss, R. D., Shields, D., et al. Polyacrylamide degradation and its implications in environmental systems. NPJ Clean Water, 2018, 1: 17.
Xu, J., Cao, X., Hu, P. Accelerating metadynamics-based free-energy calculations with adaptive machine learning potentials. Journal of Chemical Theory and Computation, 2021, 17(7): 4465-4476.
Yang, X., Wang, Y., Byrne, R., et al. Concepts of artificial intelligence for computer-assisted drug discovery. Chemical Reviews, 2019, 119(18): 10520-10594.
Yao, S., Song, J., Feng, Z., et al. Advances in deep learning-based 3D molecular generative models. Scientia Sinica Chimica, 2023, 53(2): 174-195. (in Chinese)
Yousefmarzi, F., Haratian, A., Mahdavi Kalatehno, J., et al. Machine learning approaches for estimating interfacial tension between oil/gas and oil/water systems: A perfor mance analysis. Scientific Reports, 2024, 14(1): 858.
Yuan, S., Han, H., Wang, H., et al. Research progress and potential of new enhanced oil recovery methods in oilfield development. Petroleum Exploration and Development, 2024, 51(4): 963-980.
Zeng, J., Zhang, D., Lu, D., et al. DeePMD-kit v2: A soft ware package for deep potential models. The Journal of Chemical Physics, 2023, 159(5): 054801.
Zerpa, L. E., Queipo, N. V., Pintos, S., et al. An optimization methodology of alkaline-surfactant-polymer flooding processes using field scale numerical simulation and multiple surrogates. Journal of Petroleum Science and Engineering, 2005, 47(3): 197-208.
Zhang, L., Han, J., Wang, H., et al. Deep potential molecular dynamics: A scalable model with the accuracy of quantum mechanics. Physical Review Letters, 2018a, 120(14): 143001.
Zhang, L., Han, J., Wang, H., et al. End-to-end symmetry pre serving inter-atomic potential energy model for finite and extended systems. ArXiv Preprint ArXiv: 1805.09003, 2018b.
Zhang, R., Nolte, D., Sanchez-Villalobos, C., et al. Topo logical regression as an interpretable and efficient tool for quantitative structure-activity relationship modeling. Nature Communications, 2024, 15(1): 5072.
Zhou, J., Huang, M. Navigating the landscape of enzyme design: From molecular simulations to machine learning. Chemical Society Reviews, 2024, 53(16): 8202-8239.
DOI: https://doi.org/10.46690/ager.2025.07.01
Refbacks
- There are currently no refbacks.
Copyright (c) 2025 The Author(s)

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.