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BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules.

Siddhartha LaghuvarapuYashaswi PathakU. Deva Priyakumar
Published in: J. Comput. Chem. (2020)
Keyphrases
  • deep learning
  • neural network
  • probabilistic model
  • machine learning
  • learning algorithm
  • training data
  • unsupervised learning