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Guided Synthesis of EMT Zeolites by Machine Learning
Emmanuel A. Olanrewaju, Santosh Adhikari, Zhiyin Niu +4
Zeolites are microporous crystalline materials with diverse frameworks, widely used in industrial applications such as petroleum refining and molecular separation. Unlike most zeol…
Cartesian atomic moment machine learning interatomic potentials
Mingjian Wen, Wei-Fan Huang, Jin Dai +1
Machine learning interatomic potentials (MLIPs) have substantially advanced atomistic simulations in materials science and chemistry by balancing accuracy and computational efficie…
Uncertainty Quantification and Propagation in Atomistic Machine Learning
Jin Dai, Santosh Adhikari, Mingjian Wen
Machine learning (ML) offers promising new approaches to tackle complex problems and has been increasingly adopted in chemical and materials sciences. Broadly speaking, ML models e…