scholarly journals When machine learning meets multiscale modeling in chemical reactions

2020 ◽  
Vol 153 (9) ◽  
pp. 094117
Author(s):  
Wuyue Yang ◽  
Liangrong Peng ◽  
Yi Zhu ◽  
Liu Hong
Keyword(s):  
Machine Learning ◽  
Multiscale Modeling ◽  
Chemical Reactions

scholarly journals Predicting Glycosylation Stereoselectivity Using Machine Learning

2021 ◽  
Author(s):  
Soo-Yeon Moon ◽  
Sourav Chatterjee ◽  
Peter Seeberger ◽  
Kerry Gilmore
Keyword(s):  
Machine Learning ◽  
Chemical Reactions

Predicting the stereochemical outcome of chemical reactions is challenging in mechanistically ambiguous transformations. The stereoselectivity of glycosylation reactions is influenced by at least eleven factors across four chemical participants and...

scholarly journals Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space

2021 ◽  
Vol 155 (6) ◽  
pp. 064105
Author(s):  
Stefan Heinen ◽  
Guido Falk von Rudorff ◽  
O. Anatole von Lilienfeld
Keyword(s):  
Machine Learning ◽  
Chemical Reactions ◽  
Learning Barriers

scholarly journals First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials

2021 ◽  
pp. 2102807
Author(s):  
Bohayra Mortazavi ◽  
Mohammad Silani ◽  
Evgeny V. Podryabinkin ◽  
Timon Rabczuk ◽  
Xiaoying Zhuang ◽  
...  
Keyword(s):  
Machine Learning ◽  
Mechanical Properties ◽  
Multiscale Modeling ◽  
First Principles ◽  
Interatomic Potentials

scholarly journals Multiscale Modeling Meets Machine Learning: What Can We Learn?

2020 ◽  
Author(s):  
Grace C. Y. Peng ◽  
Mark Alber ◽  
Adrian Buganza Tepole ◽  
William R. Cannon ◽  
Suvranu De ◽  
...  
Keyword(s):  
Machine Learning ◽  
Multiscale Modeling
Sign in / Sign up

Export Citation Format

Share Document