Ab initio machine learning of phase space averages

HIGHLIGHTS

• who: Dominik Lemm and colleagues from the Faculty of Physics, University of Vienna, Kolingasse, Wien, Austria have published the paper: Ab initio machine learning of phase space averages, in the Journal: (JOURNAL)
• what: The authors demonstrate AIML for predicting Boltzmann averaged structures after training on hundreds of MD trajectories. The authors propose to replace the preceding step, i.e., the generation of the averaged input through extensive molecular dynamics runs for any query compound by an ab initio machine AIML learning (AIML) model, E ÐÐÐ→ R. AIML makes use of the Graph-To-Structure37 (G2S) method . . .
  

   

  

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