Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm
Author:
Affiliation:
1. Scuola Normale Superiore, Piazza dei Cavalieri 7, 56125 Pisa, Italy
2. Super Computing Applications and Innovation, CINECA, Via Magnanelli, 6/3, Casalecchio di Reno, BO, Italy
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/5.0018314
Reference78 articles.
1. Fermionic neural-network states for ab-initio electronic structure
2. Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches
3. Artificial Intelligence: The Future for Organic Chemistry?
4. Holistic prediction of enantioselectivity in asymmetric catalysis
5. Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra
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