AQML
1.1

Introduction

  • The aqml
  • Molecular representations
  • What are amons?

User's guide

  • Amons generation and visualization
  • vdW amons generation
  • Amons-based QML
AQML
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  • Welcome to AQML’s documentation!
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Welcome to AQML’s documentation!

[Note that the doc is still far from complete!]

Introduction

  • The aqml
    • What it is
    • Features
    • Purpose of aqml
  • Molecular representations
    • Many-body representation (MBR) in a nutshell
    • BAML
    • Atomic Spectrum of Axilrod-Teller-Muto potential (aSLATM)
  • What are amons?
    • covalent amons
    • vdW amons
    • static amons
    • References

User's guide

  • Amons generation and visualization
    • Covalent amons generation for a single query molecule
    • Covalent amons generation for multiple query molecules
    • Visualization
  • vdW amons generation
  • Amons-based QML
    • Basic I/O
    • Generation of SLATM and ML (KRR)
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© Copyright 2019, B. Huang.

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