HSI 2020

HSI (Hokkaido Summer Institute)

Lecturer

• Ichigaku Takigawa (RIKEN / Hokkaido University)

Advanced Computational Chemistry

https://hokkaidosummerinstitute.oia.hokudai.ac.jp/courses/CourseDetail=G131

Date: Aug 26, 2020

• Applied Machine Learning for Chemistry I (10:30am-noon)
• Applied Machine Learning for Chemistry II (1:00pm-2:30pm)

Slides and Codes

• Applied Machine Learning for Chemistry I: Slide HSI2020_takigawa1.pdf (highres)
• Applied Machine Learning for Chemistry II: Slide HSI2020_takigawa2.pdf (highres)
• Codes at Colab: https://colab.research.google.com/drive/1PxRVbn9JxYPdwwzmJvxXMDgZOa_Gjx_V?usp=sharing (.ipynb)

References

• Our paper 1: Machine-learning prediction of d-band center for metals and bimetals.
• Our paper 2: Machine learning for catalysis informatics: Recent applications and prospects.
• Google Colaboratory: https://colab.research.google.com/
• scikit-learn: https://scikit-learn.org/
• keras: Simple MNIST convnet

Links

• What is Colaboratory?: https://colab.research.google.com/notebooks/welcome.ipynb (Japanese)
• Python Numpy Tutorial (with Jupyter and Colab) https://cs231n.github.io/python-numpy-tutorial/
• Python tutorial (Japanese)
• NumPy Quickstart tutorial
• 10 minutes to pandas
• matplotlib Tutorials
• scikit-learn getting started
• keras getting started

Wikipedia on various "data-driven" fallacies

• https://en.wikipedia.org/wiki/Data_dredging
• https://en.wikipedia.org/wiki/Look-elsewhere_effect
• https://en.wikipedia.org/wiki/Omitted-variable_bias
• https://en.wikipedia.org/wiki/Kitchen_sink_regression
• https://en.wikipedia.org/wiki/Correlation_does_not_imply_causation
• https://en.wikipedia.org/wiki/Spurious_relationship
• https://en.wikipedia.org/wiki/Illusory_correlation
• https://en.wikipedia.org/wiki/Post_hoc_ergo_propter_hoc