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项目作者： atomistic-machine-learning

项目描述 ：
Deep Tensor Neural Network
高级语言： Python
项目地址: git://github.com/atomistic-machine-learning/dtnn.git
创建时间： 2017-03-10T14:40:05Z
项目社区：https://github.com/atomistic-machine-learning/dtnn
开源协议：MIT License
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Deep Tensor Neural Networks

The deep tensor neural network (DTNN) enables spatially and chemically resolved
insights into quantum-mechanical observables of molecular systems.

Requirements:

  • python 3.4
  • ASE
  • numpy
  • tensorflow (>=1.0)

See the examples folder for scripts for training and evaluation of a DTNN
model for predicting the total energy (U0) for the GDB-9 data set.
The data set will be downloaded and converted automatically.

Basic usage:

  1. python train_dtnn_gdb9.py -h

If you use deep tensor neural networks in your research, please cite:

K.T. Schütt. F. Arbabzadah. S. Chmiela, K.-R. Müller, A. Tkatchenko.
Quantum-chemical insights from deep tensor neural networks.
Nature Communications 8. 13890 (2017)
doi: 10.1038/ncomms13890