Materials Design by Monte Carlo Tree Search

Python >= 2.7.x (Python 3. also can be used)

numpy >=1.12.x

COMBO (if you want to use Bayesian optimzation in combination with MDTS) https://github.com/tsudalab/combo3

Tensorflow 2 and Keras if you want to use policy gradient in combination with MDTS

Complete documentation is here

Download or clone the github repository, e.g. git clone https://github.com/tsudalab/MDTS

CD to the MDTS folder

python setup.py install

Please refer to test.py file for usage

Sae Dieb: [email protected]

If you use this package, please cite us:

Thaer M. Dieb, Shenghong Ju, Kazuki Yoshizoe, Zhufeng Hou, Junichiro Shiomi and Koji Tsuda, MDTS: Automatic Complex Materials Design using Monte Carlo Tree Search, Science and Technology of Advanced Materials, Vol. 18, Iss. 1, 2017