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RESEARCH PAPER · Annual Review of Chemical and Biomolecular Engineering · 2021

Data Science in Chemical Engineering: Applications to Molecular Science

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20 direct citing papers in this saved network. Explore the next layer with second-order citations.

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42 direct citing works

Data Science in Chemical Engineering: Applications to Molecular ScienceOriginalBiological Activity Relationship of Cyclic and Noncyclic Alkanes Using Quantum Molecular Descriptors7Perfluorooctane sulfonate and bisphenol a strongly interact with bacterial antigens and adversely modulate host immunity0Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy52The laboratory of Babel: highlighting community needs for integrated materials data management20Combining Machine Learning with Physical Knowledge in Thermodynamic Modeling of Fluid Mixtures73Data science for thermodynamic modeling: Case study for ionic liquid and hydrofluorocarbon refrigerant mixtures10Physiology-based parameterization of human blood steady shear rheology via machine learning: a hemostatistics contribution12Artificial Intelligence and Evolutionary Approaches in Particle Technology15Efficient 3D Molecular Design with an E(3) Invariant Transformer VAE11Data science and environmental analytics for water for better health2The forefront of chemical engineering research43Assessing Chemical Engineering Students' Perspectives on Data Science and Its Integration in the Academic Curriculum: Implications for Industry Readiness0Machine learning‐aided process design using limited experimental data: A microwave‐assisted ammonia synthesis case study9Revolutionizing chemical science: Computer-aided modeling for process visualization0A many-objective surrogate optimization model driven by hybrid pilot-test data, molecular reconstruction, and crude oil direct cracking reaction mechanism4Modeling Log S0Progress of Machine Learning in Molecular Crystal Design and Crystallization Development11Artificial intelligence in chemical engineering process monitoring and predictive maintenance1Beyond minimum energy conical intersections: a data-driven reconstruction of the accessible intersection seam0Molecular chemical engineering in chemical process design: From molecular mechanisms to process systems0

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  1. Biological Activity Relationship of Cyclic and Noncyclic Alkanes Using Quantum Molecular Descriptors

    Open Journal of Applied Sciences · 2021-01-01

    Ahmad Nazib Alias, Zubainun Mohamed Zabidi, Nurul Aimi Zakaria, Zaidatul Salwa Mahmud, Rosliza Ali

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  2. Perfluorooctane sulfonate and bisphenol a strongly interact with bacterial antigens and adversely modulate host immunity

    Unknown journal · 2021-01-01

    Mengjing Wang

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  3. Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy

    Physical Chemistry Chemical Physics · 2021-01-01

    Samantha Tetef, Niranjan Govind, Gerald T. Seidler

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  4. The laboratory of Babel: highlighting community needs for integrated materials data management

    Digital Discovery · 2023-01-01

    Brenden Galen Pelkie, Lilo D. Pozzo

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  5. Combining Machine Learning with Physical Knowledge in Thermodynamic Modeling of Fluid Mixtures

    Annual Review of Chemical and Biomolecular Engineering · 2023-03-21

    Fabian Jirasek, Hans Hasse

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  6. Data science for thermodynamic modeling: Case study for ionic liquid and hydrofluorocarbon refrigerant mixtures

    Fluid Phase Equilibria · 2023-05-06

    Bridgette J. Befort, Alejandro Garciadiego, Jialu Wang, Ke Wang, Gabriela Franco, Edward Joseph Maginn, Alexander W. Dowling

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  7. Physiology-based parameterization of human blood steady shear rheology via machine learning: a hemostatistics contribution

    Rheologica Acta · 2023-06-27

    Sean Farrington, Soham Jariwala, Matt Armstrong, Ethan Nigro, Norman J. Wagner, Antony N. Beris

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  8. Artificial Intelligence and Evolutionary Approaches in Particle Technology

    KONA Powder and Particle Journal · 2023-07-14

    Christoph Thon, Marvin Röhl, Somayeh Hosseinhashemi, Arno Kwade, Carsten Schilde

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  9. Efficient 3D Molecular Design with an E(3) Invariant Transformer VAE

    The Journal of Physical Chemistry A · 2023-09-05

    Orion Dollar, Nisarg Joshi, Jim Pfaendtner, David A. C. Beck

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  10. Data science and environmental analytics for water for better health

    Elsevier eBooks · 2024-01-01

    Ruohan Wu, David A. Polya

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  11. The forefront of chemical engineering research

    Nature Chemical Engineering · 2024-01-11

    Laura Torrente‐Murciano, Jennifer B. Dunn, Panagiotis D. Christofides, Jay D. Keasling, Sharon C. Glotzer, Sang Yup Lee, Kevin M. Van Geem, Jean W. Tom, Gaohong He

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  12. Assessing Chemical Engineering Students' Perspectives on Data Science and Its Integration in the Academic Curriculum: Implications for Industry Readiness

    ASEE Annual Conference & Exposition · 2024-08-03

    Betul Bilgin, Naomi Groza

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  13. Machine learning‐aided process design using limited experimental data: A microwave‐assisted ammonia synthesis case study

    AIChE Journal · 2024-10-18

    Md Abdullah Al Masud, Alazar Araia, Yuxin Wang, Jianli Hu, Yuhe Tian

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  14. Revolutionizing chemical science: Computer-aided modeling for process visualization

    AIP conference proceedings · 2025-01-01

    Ulugbek Alimov

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  15. A many-objective surrogate optimization model driven by hybrid pilot-test data, molecular reconstruction, and crude oil direct cracking reaction mechanism

    Chemical Engineering Journal · 2025-02-07

    Xin Zhou, Zhibo Zhang, Changyuan Wang, Lianying Wu, Hao Yan, Hui Jun Zhao, Yibin Liu, Xiaobo Chen, Chaohe Yang

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  16. Modeling Log S

    Advances in environmental engineering and green technologies book series · 2025-04-22

    Imane Aitouhanni, Amine A. Berqia, Amol Dattatraya Vibhute, Yassine Mouniane, B. Murali Manohar

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  17. Progress of Machine Learning in Molecular Crystal Design and Crystallization Development

    Engineering · 2025-06-04

    Shengzhe Jia, Yiming Ma, Yuechao Cao, Zhenguo Gao, Sohrab Rohani, Junbo Gong, Jingkang Wang

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  18. Artificial intelligence in chemical engineering process monitoring and predictive maintenance

    Elsevier eBooks · 2025-10-17

    Saman Hameed, Alireza Bigdeli, Noureddine El Messaoudi, Slađana Starčević, Anurag Sharma, Yew Heng Teoh, Monica R. Nemţanu, Martin Khzouz

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  19. Beyond minimum energy conical intersections: a data-driven reconstruction of the accessible intersection seam

    Faraday Discussions · 2026-01-01

    Conner Baucom, Eleftherios Mainas, Elisa Pieri

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  20. Molecular chemical engineering in chemical process design: From molecular mechanisms to process systems

    Molecular Chemistry & Engineering · 2026-06-24

    Feng Xue, Wenwu Xu, Yue Wang, Guoxuan Li

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