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extrapolation-validation-(ev):-a-common-validation-means-for-mitigating-gadget-studying-extrapolation-chance

Extrapolation Validation (EV): A Common Validation Means for Mitigating Gadget Studying Extrapolation Chance

Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D3DD00256J, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Mengxian Yu, Yin-Ning Zhou, Qiang Wang, Fangyou YanMachine Learning (ML) can provide decision-making advice for major challenges in science and engineering, and its

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insights-into-device-finding-out-fashions-from-chemical-physics:-an-power-landscapes-way-(el-for-ml)

Insights into device finding out fashions from chemical physics: an power landscapes way (EL for ML)

Digital Discovery, 2024, 3,637-648DOI: 10.1039/D3DD00204G, Tutorial Review Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Maximilian P. Niroomand, Luke Dicks, Edward O. Pyzer-Knapp, David J. WalesIn this work, we outline how methods from the energy landscapes field of theoretical

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predictive-gadget-finding-out-fashions-skilled-on-experimental-datasets-for-electrochemical-nitrogen-aid

Predictive gadget finding out fashions skilled on experimental datasets for electrochemical nitrogen aid

Digital Discovery, 2024, 3,667-673DOI: 10.1039/D3DD00151B, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Darik A. Rosser, Brianna R. Farris, Kevin C. LeonardObtaining useful insights from machine learning models trained on experimental datasets collected across different groups to improve

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bayesian-optimisation-for-additive-screening-and-yield-enhancements-–-past-one-hot-encoding

Bayesian optimisation for additive screening and yield enhancements – past one-hot encoding

Digital Discovery, 2024, 3,654-666DOI: 10.1039/D3DD00096F, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Bojana Ranković, Ryan-Rhys Griffiths, Henry B. Moss, Philippe SchwallerCost-effective Bayesian optimisation screening of 720 additives on four complex reactions, achieving substantial yield improvements over baselines

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