Significance of the chemical environment of an element in nonadiabatic molecular dynamics: feature selection and dimensionality reduction with machine learning

• المؤلفون الرئيسيون: How, Wei Bin, Wang, Bipeng, Chu, Weibin, Tkatchenko, Alexandre, Prezhdo, Oleg V.
• مؤلفون آخرون: School of Physical and Mathematical Sciences
• التنسيق: مقال
• اللغة: English
• منشور في: 2022
• الموضوعات: Science::Chemistry; Dimensionality Reduction; Machine-Learning
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/163142
• المؤسسة: Nanyang Technological University

Using supervised and unsupervised machine learning (ML) on features generated from nonadiabatic (NA) molecular dynamics (MD) trajectories under the classical path approximation, we demonstrate that mutual information with the NA Hamiltonian can be used for feature selection and model simplification....