Explainable molecular simulation and machine learning for carbon dioxide adsorption on magnesium oxide

Scikit-learn: Machine Learning in Python

Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.7K citations · Full text

Computing, Computer Science, Artificial Intelligence +10

Machine-learning-assisted materials discovery using failed experiments

Paul Raccuglia, Katherine C. Elbert, Philip Adler et al. · Nature · 2016 · 1.7K citations

Natural Sciences, Materials Engineering, Materials Science +12

The Lennard-Jones equation of state revisited

J. Karl Johnson, John A. Zollweg, Keith E. Gubbins · Molecular Physics · 1993 · 1.4K citations

Natural Sciences, Chemistry, Physics +15

Applied Machine Learning for Prediction of CO₂ Adsorption on Biomass Waste-Derived Porous Carbons

Xiangzhou Yuan, Manu Suvarna, Pavani Dulanja Dissanayake et al. · Environmental Science & Technology · 2021 · 373 citations

Computing, Chemical Engineering, Materials Science +13

Machine learning–assisted molecular design and efficiency prediction for high-performance organic photovoltaic materials

Wenbo Sun, Yujie Zheng, Ke Yang et al. · Science Advances · 2019 · 353 citations · Full text

Natural Sciences, Chemistry, Materials Science +17