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Physical Chemistry

Working Paper

Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl

ganesh sivaraman, Jicheng Guo, Logan Ward, Nathaniel Hoyt, Mark Williamson, Ian Foster, Chris Benmore, Nicholas Jackson

Version 1 posted 18 March 2021

644

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1

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Chemical Education

Working Paper

Getting Students Back on Track: Persistent Effects of Flipping Accelerated Organic Chemistry on Student Achievement, Study Strategies, and Perceptions of Instruction

Lynn C. Reimer, Kameryn Denaro, Wenliang He, Renee Link

Version 4 posted 08 February 2021

1,284

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Theoretical and Computational Chemistry

Working Paper

Bias Free Multiobjective Active Learning for Materials Design and Discovery

Kevin Maik Jablonka, Giriprasad Melpatti Jothiappan, Shefang Wang, Berend Smit, Brian Yoo

Version 1 posted 09 November 2020

1,069

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Energy

Working Paper

Gaussian Processes for the Analysis of Electrochemical Impedance Spectroscopy Data: Prediction, Filtering, and Active Learning

Baptiste Py, Adeleke Maradesa, Francesco Ciucci

Version 1 posted 06 July 2022

468

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Theoretical and Computational Chemistry

Working Paper

Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians

Ruben Staub, Stephan Steinmann

Version 1 posted 18 November 2021

342

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Catalysis

Working Paper

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Aditya Nandy, Chenru Duan, Conrad Goffinet, Heather Kulik

Version 1 posted 25 February 2022

418

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Active Learning Configuration Interaction for Excited States Calculations of Polycyclic Aromatic Hydrocarbons

WooSeok Jeong, Carlo Alberto Gaggioli, Laura Gagliardi

Version 1 posted 03 August 2021

344

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Materials Science

Working Paper

Benchmarking the Acceleration of Materials Discovery by Sequential Learning

Brain Rohr, Helge Stein, Dn Guevarra, Yu Wang, Joel Haber, Muratahan Aykol, Santosh Suram, John Gregoire

Version 1 posted 16 December 2019

566

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Theoretical and Computational Chemistry

Working Paper

Active Learning of Many-Body Configuration Space: Application to the Cs+–water MB-nrg Potential Energy Function as a Case Study

Yaoguang Zhai, Alessandro Caruso, Sicun Gao, Paesani Lab

Version 1 posted 23 January 2020

718

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Theoretical and Computational Chemistry

Working Paper

Active Learning for Robust, High-Complexity Reactive Atomistic Simulations

Rebecca Lindsey, Laurence E. Fried, Nir Goldman, Sorin Bastea

Version 1 posted 16 July 2020

307

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Refine Search

46 results in Active learning in Keywords: Active learning

Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl

Getting Students Back on Track: Persistent Effects of Flipping Accelerated Organic Chemistry on Student Achievement, Study Strategies, and Perceptions of Instruction

Bias Free Multiobjective Active Learning for Materials Design and Discovery

Gaussian Processes for the Analysis of Electrochemical Impedance Spectroscopy Data: Prediction, Filtering, and Active Learning

Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Active Learning Configuration Interaction for Excited States Calculations of Polycyclic Aromatic Hydrocarbons

Benchmarking the Acceleration of Materials Discovery by Sequential Learning

Active Learning of Many-Body Configuration Space: Application to the Cs+–water MB-nrg Potential Energy Function as a Case Study

Active Learning for Robust, High-Complexity Reactive Atomistic Simulations

46 results in Keywords: Active learning