Seismic energy prediction to optimize rock fragmentation: a modified approach

Author(s):  
A. Agrawal ◽  
B. S. Choudhary ◽  
V. M. S. R. Murthy
2016 ◽  
Vol 11 (5) ◽  
pp. 486
Author(s):  
Abdelilah Kahaji ◽  
Rachid Alaoui ◽  
Sadik Farhat ◽  
Lahoussine Bouhouch

2019 ◽  
Author(s):  
Siddhartha Laghuvarapu ◽  
Yashaswi Pathak ◽  
U. Deva Priyakumar

Recent advances in artificial intelligence along with development of large datasets of energies calculated using quantum mechanical (QM)/density functional theory (DFT) methods have enabled prediction of accurate molecular energies at reasonably low computational cost. However, machine learning models that have been reported so far requires the atomic positions obtained from geometry optimizations using high level QM/DFT methods as input in order to predict the energies, and do not allow for geometry optimization. In this paper, a transferable and molecule-size independent machine learning model (BAND NN) based on a chemically intuitive representation inspired by molecular mechanics force fields is presented. The model predicts the atomization energies of equilibrium and non-equilibrium structures as sum of energy contributions from bonds (B), angles (A), nonbonds (N) and dihedrals (D) at remarkable accuracy. The robustness of the proposed model is further validated by calculations that span over the conformational, configurational and reaction space. The transferability of this model on systems larger than the ones in the dataset is demonstrated by performing calculations on select large molecules. Importantly, employing the BAND NN model, it is possible to perform geometry optimizations starting from non-equilibrium structures along with predicting their energies.


2018 ◽  
Vol 06 (06) ◽  
pp. 110-115
Author(s):  
Panchami Anil ◽  
Anas P V ◽  
Naseef Kuruvakkottil ◽  
Anusha K V ◽  
Balagopal N

2021 ◽  
Vol 11 (2) ◽  
pp. 527-534
Author(s):  
Anton Driesse ◽  
Marios Theristis ◽  
Joshua S. Stein

Procedia CIRP ◽  
2021 ◽  
Vol 98 ◽  
pp. 678-683
Author(s):  
Shailendra Pawanr ◽  
Girish Kant Garg ◽  
Srikanta Routroy

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