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RESEARCH PAPER · Digital Discovery · 2023

Improving molecular machine learning through adaptive subsampling with active learning

Yujing Wen, Zhixiong Li, Yan Xiang, Daniel Reker

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

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Improving molecular machine learning through adaptive subsampling with active learningOriginalThe rise of automated curiosity-driven discoveries in chemistry20Data Efficient and Stability Indicated Samplingfor Developing Reactive Machine LearningPotential to Achieve Ultra-long Simulation inLithium Metal Batteries2Data Efficient and Stability Indicated Samplingfor Developing Reactive Machine LearningPotential to Achieve Ultra-long Simulation inLithium Metal Batteries0Improved decision making with similarity based machine learning: applications in chemistry17Yoked learning in molecular data science4Sample efficient reinforcement learning with active learning for molecular design55Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation9Methods and applications of machine learning in computational design of optoelectronic semiconductors22Finding the most potent compounds using active learning on molecular pairs9Using Active Learning to Improve Learning Performance1Active Learning Guided Discovery of High Entropy Oxides Featuring High H 2 -production62An accessible approach to density estimation neural networks with data preprocessing0Assessing the impact of dataset quality on the performance of artificial intelligence models in automatic waste classification3Introduction to Machine Learning for Predictive Modeling of Organic Materials0Active learning of molecular data for task-specific objectives4Integer linear programming for unsupervised training set selection in molecular machine learning0Accelerating the discovery of ionic liquids for zinc electrochemical applications0Data-driven process modeling and efficiency prediction for column leaching of ion-adsorption rare earth ore via tree-based machine learning algorithms2A Comparative Analysis of Multi-Spectral and RGB-Acquired UAV Data for Cropland Mapping in Smallholder Farms1Active learning in pharmaceutical 3D printing: a multi-dataset comparison2A Geo-AI Framework for Label-Efficient Agricultural Land-Cover Mapping with Climate-Aware Active Learning0Short-Term Memory Active Learning for Drug Development0Machine Learning Guided Discovery of Microbiome Metabolites That Inhibit HDAC0ActiveFusion: Fused Representations Improve Active Learning for Molecular Property Prediction0

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  1. The rise of automated curiosity-driven discoveries in chemistry

    Chemical Science · 2023-01-01

    Latimah Bustillo, Teodoro Laino, Tiago Rodrigues

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  2. Data Efficient and Stability Indicated Samplingfor Developing Reactive Machine LearningPotential to Achieve Ultra-long Simulation inLithium Metal Batteries

    ChemRxiv · 2023-07-27

    Longkun Xu, Wei Shao, Haishun Jin, Qiang Wang

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  3. Data Efficient and Stability Indicated Samplingfor Developing Reactive Machine LearningPotential to Achieve Ultra-long Simulation inLithium Metal Batteries

    ChemRxiv · 2023-08-16

    Longkun Xu, Wei Shao, Haishun Jin, Qiang Wang

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  4. Improved decision making with similarity based machine learning: applications in chemistry

    Machine Learning Science and Technology · 2023-11-24

    Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld

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  5. Yoked learning in molecular data science

    Artificial Intelligence in the Life Sciences · 2023-12-02

    Zhixiong Li, Yan Xiang, Yujing Wen, Daniel Reker

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  6. Sample efficient reinforcement learning with active learning for molecular design

    Chemical Science · 2024-01-01

    Michael Dodds, Jeff Guo, Thomas Löhr, Alessandro Tibo, Ola Engkvist, Jon Paul Janet

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  7. Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation

    Journal of Chemical Information and Modeling · 2024-01-03

    Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Giulio Vistoli, Thierry Langer, Filip N. Miljković, Johannes Kirchmair

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  8. Methods and applications of machine learning in computational design of optoelectronic semiconductors

    Science China Materials · 2024-03-19

    Xiaoyu Yang, Kun Zhou, Xin He, Lijun Zhang

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  9. Finding the most potent compounds using active learning on molecular pairs

    Beilstein Journal of Organic Chemistry · 2024-08-27

    Zachary Fralish, Daniel Reker

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  10. Using Active Learning to Improve Learning Performance

    IEEE Forum on Research and Technologies for Society and Industry Innovation (RTSI) · 2024-09-18

    Clarissa Amico, Roberto Cigolini

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  11. Active Learning Guided Discovery of High Entropy Oxides Featuring High H 2 -production

    Journal of the American Chemical Society · 2024-10-17

    Siyang Nie, Yan Xiang, Liang Wu, Guang Lin, Qingda Liu, Shengqi Chu, Xun Wang

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  12. An accessible approach to density estimation neural networks with data preprocessing

    Mathematical Biosciences & Engineering · 2025-01-01

    Bosi Hou, Jonathan E. Rubin

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  13. Assessing the impact of dataset quality on the performance of artificial intelligence models in automatic waste classification

    Procedia Computer Science · 2025-01-01

    Adam Chomicki, Filip Wójcik, Helena Dudycz

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  14. Introduction to Machine Learning for Predictive Modeling of Organic Materials

    Challenges and advances in computational chemistry and physics · 2025-01-01

    Didier Mathieu, Clément Wespiser

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  15. Active learning of molecular data for task-specific objectives

    The Journal of Chemical Physics · 2025-01-02

    Kunal Ghosh, Milica Todorović, Aki Vehtari, Patrick Rinke

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  16. Integer linear programming for unsupervised training set selection in molecular machine learning

    Machine Learning Science and Technology · 2025-04-15

    Matthieu Haeberle, Puck van Gerwen, Rubén Laplaza, Ksenia R. Briling, Jan Weinreich, Friedrich Eisenbrand, Clémence Corminbœuf

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  17. Accelerating the discovery of ionic liquids for zinc electrochemical applications

    Computational and Theoretical Chemistry · 2025-06-24

    Alireza Mashayekhi

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  18. Data-driven process modeling and efficiency prediction for column leaching of ion-adsorption rare earth ore via tree-based machine learning algorithms

    Journal of environmental chemical engineering · 2025-11-06

    Jingxin Liu, Can Cheng, Yuntao Xin, Kang Yan

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  19. A Comparative Analysis of Multi-Spectral and RGB-Acquired UAV Data for Cropland Mapping in Smallholder Farms

    Drones · 2026-01-21

    Evania Chetty, Maqsooda Mahomed, Shaeden Gokool

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  20. Active learning in pharmaceutical 3D printing: a multi-dataset comparison

    Drug Delivery and Translational Research · 2026-02-24

    Moe Elbadawi, Noorul Fathima Abdul Kafoor, Hanxiang Li, Chrystalla Protopapa, Marilena Vlachou, Simon Gaisford

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  21. A Geo-AI Framework for Label-Efficient Agricultural Land-Cover Mapping with Climate-Aware Active Learning

    Land · 2026-05-29

    Ali Güneş

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  22. Short-Term Memory Active Learning for Drug Development

    Journal of Chemical Information and Modeling · 2026-07-30

    Yan Xiang, Jamie Wang, Zachary Fralish, Daniel Reker

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  23. Machine Learning Guided Discovery of Microbiome Metabolites That Inhibit HDAC

    ACS Omega · 2026-09-06

    Hong A. Chung, Emily M. Eshleman, James Carter, Theresa Alenghat, Daniel Reker

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  24. ActiveFusion: Fused Representations Improve Active Learning for Molecular Property Prediction

    Journal of Chemical Information and Modeling · 2026-09-09

    Nelson Iyore Evbarunegbe, Shiyun Wa, Luke Taylor, Anna G. Green

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