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RESEARCH PAPER · Annual Review of Chemical and Biomolecular Engineering · 2022

Data-Driven Design and Autonomous Experimentation in Soft and Biological Materials Engineering

Andrew L. Ferguson, Keith A. Brown

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42 direct citing works

Data-Driven Design and Autonomous Experimentation in Soft and Biological Materials EngineeringOriginalHybrid computational–experimental data-driven design of self-assembling π-conjugated peptides10NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces134Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models7Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models5Networks and interfaces as catalysts for polymer materials innovation10New paradigms for exploiting parallel experiments in Bayesian optimization45Role of AI in experimental materials science42Autonomous and online detection of dry areas on a boiling surface using deep learning and infrared thermometry20Open Macromolecular Genome: Generative Design of Synthetically Accessible Polymers70Pair-Variational Autoencoders for Linking and Cross-Reconstruction of Characterization Data from Complementary Structural Characterization Techniques18Data‐Driven Fine Element Tuning of Halide Double Perovskite for Enhanced Photoluminescence6Explainability and human intervention in autonomous scanning probe microscopy17Accelerated chemical science with AI86AI-assisted chemistry research: a comprehensive analysis of evolutionary paths and hotspots through knowledge graphs9The Problem of Scientific Autonomy in Automated Materials Hypothesis Generation0Machine Learning in Soft Matter: From Simulations to Experiments34Machine intelligence-accelerated discovery of all-natural plastic substitutes113Unraveling the impact of initial choices and in-loop interventions on learning dynamics in autonomous scanning probe microscopy8A snapshot review on soft materials assembly design utilizing machine learning methods6Machine learning for analyses and automation of structural characterization of polymer materials43The advancement of artificial intelligence in biomedical research and health innovation: challenges and opportunities in emerging economies79Multifidelity Data Fusion for the Estimation of Static Stiffness of Suction Caisson Foundations in Layered Soil11Machine Learning‐Assisted Research and Development of Chemiresistive Gas Sensors32Curiosity-driven search for novel nonequilibrium behaviors5Bayesian Conavigation: Dynamic Designing of the Material Digital Twins via Active Learning17Toward Accelerating Discovery via Physics-Driven and Interactive Multifidelity Bayesian Optimization3Small Data Machine Learning Approaches in Molecular and Materials Science25Artificial Intelligence in Predicting Hard Tissue Regeneration: Current Situation and Upcoming Perspectives0Integrating AI with Synthetic Biology for Custom Enzyme Design2PQPAS: A High-Accuracy Pneumatic Quantitative Powder Auto-Sampling Workstation0Data-Driven Prediction of Polymer Nanocomposite Tensile Strength Through Gaussian Process Regression and Monte Carlo Simulation with Enhanced Model Reliability26Data-driven de novo design of super-adhesive hydrogels160Multiscale interface engineering in biohybrid composites for biomedical applications13Autonomous Nanoparticle Synthesis Guided by In Situ Multiscale Structural Characterization6Introduction to Computational Biomedical Intelligence0Combinatorial to autonomous experimentation0Future of Artificial Intelligence in chemical and process engineering0Human-Knowledge-Embedded Bayesian Optimization for adaptive machine setup in customized building manufacturing0Machine Learning and Artificial Intelligence in Metallic Orthopedic Implant Development: A Narrative Review1Artificial intelligence-driven 3D bioprinting hydrogels for wound healing: From design to closed-loop therapy2MicroRNA circuits and regulatory networks: emerging therapeutic paradigm0From printing to intelligence: Smart polymer composite actuators for next-generation soft robotics0

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  1. Hybrid computational–experimental data-driven design of self-assembling π-conjugated peptides

    Digital Discovery · 2022-01-01

    Kirill Shmilovich, Sayak Subhra Panda, Anna Stouffer, John D. Tovar, Andrew L. Ferguson

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  2. NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

    Digital Discovery · 2022-01-01

    Mojtaba Haghighatlari, Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Kumar Das, Christopher Johannes Stein, Farnaz Heidar‐Zadeh, Meili Liu, Martin Head‐Gordon, Luke W. Bertels, Hongxia Hao, Itai Leven, Teresa L. Head-Gordon

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  3. Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models

    ChemRxiv · 2022-07-19

    Venkateswaran Shekar, Vincent Yu, Benjamin J. Garcia, David Benjamin Gordon, Gemma E. Moran, David M. Blei, Loı̈c M. Roch, Alberto García-Durán, Mansoor Ani Najeeb, Margaret Zeile, Philip W. Nega, Zhi Li, Mina A. Kim, Emory M. Chan, Alexander J. Norquist, Sorelle A. Friedler, Joshua Schrier

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  4. Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models

    ChemRxiv · 2022-07-20

    Venkateswaran Shekar, Vincent Yu, Benjamin J. Garcia, David Benjamin Gordon, Gemma E. Moran, David M. Blei, Loı̈c M. Roch, Alberto García-Durán, Mansoor Ani Najeeb, Margaret Zeile, Philip W. Nega, Zhi Li, Mina A. Kim, Emory M. Chan, Alexander J. Norquist, Sorelle A. Friedler, Joshua Schrier

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  5. Networks and interfaces as catalysts for polymer materials innovation

    Cell Reports Physical Science · 2022-10-27

    Michael E. Deagen, Dylan J. Walsh, Debra J. Audus, Kenneth Kroenlein, Juan Pablo, Kaoru Aou, Kyle Chard, Klavs F. Jensen, Bradley D. Olsen

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  6. New paradigms for exploiting parallel experiments in Bayesian optimization

    Computers & Chemical Engineering · 2022-12-28

    Leonardo D. González, Ví­ctor M. Zavala

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  7. Role of AI in experimental materials science

    MRS Bulletin · 2023-02-01

    Milad Abolhasani, Keith A. Brown, Guest Editors

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  8. Autonomous and online detection of dry areas on a boiling surface using deep learning and infrared thermometry

    Experimental Thermal and Fluid Science · 2023-02-22

    Madhumitha Ravichandran, Artyom Kossolapov, Gustavo Aguiar, Bren Phillips, Matteo Bucci

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  9. Open Macromolecular Genome: Generative Design of Synthetically Accessible Polymers

    ACS Polymers Au · 2023-03-29

    Seonghwan Kim, Charles M. Schroeder, Nicholas E. Jackson

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  10. Pair-Variational Autoencoders for Linking and Cross-Reconstruction of Characterization Data from Complementary Structural Characterization Techniques

    JACS Au · 2023-07-21

    Shizhao Lu, Arthi Jayaraman

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  11. Data‐Driven Fine Element Tuning of Halide Double Perovskite for Enhanced Photoluminescence

    Advanced Optical Materials · 2023-10-05

    Lingjun Wu, Zijian Chen, Zhongcheng Yuan, Bobin Wu, Shaohui Liu, Zixuan Wang, Jonathan P. Mailoa, Chenru Duan, Hao Huang, Chang‐Yu Hsieh, Xue‐Feng Yu, Haitao Zhao

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  12. Explainability and human intervention in autonomous scanning probe microscopy

    Patterns · 2023-10-09

    Yongtao Liu, Maxim A Ziatdinov, Rama Krishnan Vasudevan, Sergei V. Kalinin

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  13. Accelerated chemical science with AI

    Digital Discovery · 2023-12-06

    Seoin Back, Alán Aspuru‐Guzik, Michele Ceriotti, Ganna Gryn’ova, Bartosz A. Grzybowski, Geun Ho Gu, Jason E. Hein, Kedar Hippalgaonkar, Rodrigo Hormázabal, Yousung Jung, Seonah Kim, Woo Youn Kim, Seyed Mohamad Moosavi, Juhwan Noh, Chang-Young Park, Joshua Schrier, Philippe Schwaller, Koji Tsuda, Tejs Vegge, O. Anatole von Lilienfeld, Aron Walsh

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  14. AI-assisted chemistry research: a comprehensive analysis of evolutionary paths and hotspots through knowledge graphs

    Chemical Communications · 2024-01-01

    Lin Yang, Qingle Guo, Lijing Zhang

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  15. The Problem of Scientific Autonomy in Automated Materials Hypothesis Generation

    Journal of Artificial Intelligence for Materials Science · 2024-01-01

    Maria Clara Chagas Da Silva, Joao Pereira

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  16. Machine Learning in Soft Matter: From Simulations to Experiments

    Advanced Functional Materials · 2024-01-31

    Kaihua Zhang, Xiangrui Gong, Ying Lan Jiang

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  17. Machine intelligence-accelerated discovery of all-natural plastic substitutes

    Nature Nanotechnology · 2024-03-18

    Tianle Chen, Zhenqian Pang, Shuaiming He, Yang Li, Snehi Shrestha, Joshua M. Little, Haochen Yang, Tsai‐Chun Chung, Jiayue Sun, Hayden Christopher Whitley, I‐Chi Lee, Taylor J. Woehl, Teng Li, Liangbing Hu, Po‐Yen Chen

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  18. Unraveling the impact of initial choices and in-loop interventions on learning dynamics in autonomous scanning probe microscopy

    Journal of Applied Physics · 2024-04-15

    Boris N. Slautin, Yongtao Liu, Hiroshi Funakubo, Sergei V. Kalinin

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  19. A snapshot review on soft materials assembly design utilizing machine learning methods

    MRS Advances · 2024-05-03

    Maya M. Martirossyan, Hongjin Du, Julia Dshemuchadse, Chrisy Xiyu Du

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  20. Machine learning for analyses and automation of structural characterization of polymer materials

    Progress in Polymer Science · 2024-05-03

    Shizhao Lu, Arthi Jayaraman

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  21. The advancement of artificial intelligence in biomedical research and health innovation: challenges and opportunities in emerging economies

    Globalization and Health · 2024-05-21

    Renan Gonçalves Leonel da Silva

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  22. Multifidelity Data Fusion for the Estimation of Static Stiffness of Suction Caisson Foundations in Layered Soil

    Journal of Geotechnical and Geoenvironmental Engineering · 2024-06-06

    Stephen K. Suryasentana, Brian B. Sheil, Bruno Stuyts

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  23. Machine Learning‐Assisted Research and Development of Chemiresistive Gas Sensors

    Advanced Engineering Materials · 2024-06-20

    Zhenyu Yuan, Xueman Luo, Fanli Meng

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  24. Curiosity-driven search for novel nonequilibrium behaviors

    Physical Review Research · 2024-07-11

    Martin J. Falk, Finnegan D. Roach, William Gilpin, Arvind Murugan

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  25. Bayesian Conavigation: Dynamic Designing of the Material Digital Twins via Active Learning

    ACS Nano · 2024-08-26

    Boris N. Slautin, Yongtao Liu, Hiroshi Funakubo, Rama Krishnan Vasudevan, Maxim A Ziatdinov, Sergei V. Kalinin

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  26. Toward Accelerating Discovery via Physics-Driven and Interactive Multifidelity Bayesian Optimization

    Journal of Computing and Information Science in Engineering · 2024-10-14

    Arpan Biswas, Mani Valleti, Rama Krishnan Vasudevan, Maxim A Ziatdinov, Sergei V. Kalinin

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  27. Small Data Machine Learning Approaches in Molecular and Materials Science

    Chemical Reviews · 2024-12-25

    Siddarth Krishnaraja Achar, John A. Keith

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  28. Artificial Intelligence in Predicting Hard Tissue Regeneration: Current Situation and Upcoming Perspectives

    Tissue repair and reconstruction · 2025-01-01

    Nura Brimo, Dilek Çökeli̇ler Serdaroğlu, Halit Muhittin, Mustafa Kaplan, Abdulwahab Omira

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  29. Integrating AI with Synthetic Biology for Custom Enzyme Design

    Lecture notes in networks and systems · 2025-01-01

    Aaryan Gupta, Pushkal Garg, Varun Tiwari, Ranojit Palit

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  30. PQPAS: A High-Accuracy Pneumatic Quantitative Powder Auto-Sampling Workstation

    Unknown journal · 2025-07-11

    Kaiyue Zheng, Bo Xin, Jiabao Zhao, Chunlin Chen

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  31. Data-Driven Prediction of Polymer Nanocomposite Tensile Strength Through Gaussian Process Regression and Monte Carlo Simulation with Enhanced Model Reliability

    Journal of Composites Science · 2025-07-14

    Pavan Hiremath, Subraya Krishna Bhat, Jayashree P. K., P. Krishnananda Rao, Krishnamurthy D. Ambiger, Murthy BRN, S. V. Udaya Kumar Shetty, Nithesh Naik

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  32. Data-driven de novo design of super-adhesive hydrogels

    Nature · 2025-08-06

    Hongguang Liao, Sheng Hu, Yang Hu, Lei Wang, Shinya Tanaka, Ichigaku Takigawa, Wei Li, Hailong Fan, Jian Ping Gong

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  33. Multiscale interface engineering in biohybrid composites for biomedical applications

    Materials Today Bio · 2025-10-05

    Zhichao Wang, Tingyu Wang, Ran Tang, Dongtao Wang, Xianglong Zhang, Hiromi Nagaumi, Bowen Yang, Xu Ren, Jin Hua Huang, Yingjie Zhang, Jiming Hao, Qiang Ma

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  34. Autonomous Nanoparticle Synthesis Guided by In Situ Multiscale Structural Characterization

    Journal of the American Chemical Society · 2025-12-24

    Hyeong Jin Kim, Matthew R. Carbone, Fang Lu, Xiaohui Qu, Kristofer Reyes, Honghu Zhang, Lihua Zhang, Oleg Gang, Yugang Zhang

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  35. Introduction to Computational Biomedical Intelligence

    Unknown journal · 2025-12-29

    G. Padma Priya, Anima Nanda, Nimisha Ghosh, E. Sakthivel, Devendra Singh Parmar, Rakesh Kumar Yadav

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  36. Combinatorial to autonomous experimentation

    Elsevier eBooks · 2026-01-01

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  37. Future of Artificial Intelligence in chemical and process engineering

    Elsevier eBooks · 2026-01-01

    Mohamed Aboughaly

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  38. Human-Knowledge-Embedded Bayesian Optimization for adaptive machine setup in customized building manufacturing

    Developments in the Built Environment · 2026-06-12

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  39. Machine Learning and Artificial Intelligence in Metallic Orthopedic Implant Development: A Narrative Review

    Materials · 2026-07-14

    Prajwal Guruprasad, Pranav Sivaram, Andrew Cibik, Pierce T Bombard, Albert Thomas Anastasio

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  40. Artificial intelligence-driven 3D bioprinting hydrogels for wound healing: From design to closed-loop therapy

    Cell Biomaterials · 2026-08-01

    Dongzhen Zhu, Bingyang Yu, JianJun Li, Yunbiao Shen, Xiaobing Fu, Sha Huang

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  41. MicroRNA circuits and regulatory networks: emerging therapeutic paradigm

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  42. From printing to intelligence: Smart polymer composite actuators for next-generation soft robotics

    Applied Materials Today · 2026-10-03

    Sadegh Kaviani, Arevik Asatryan, Alvo Aabloo, Carlos M. Costa, Senentxu Lanceros-Méndez, Marina Aghayan

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