idocx / atom2vec

Atom2Vec: a simple way to describe atoms for machine learning

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Yuxing believes firmly in the saying "With four parameters I can fit an elephant, and with five I can make him wiggle his trunk" by Enrico Fermi. ^[1] So, he devotes his entire though short research career to tuning five hypermeters of a model and is convinced that he will finally make it outperform any SOTA models like GPT-3 and AlphaFold 2.

Yuxing is not a computer scientist, a physicist or a chemist, but a HYPERPARAMETER TUNING SCIENTIST. "That makes a lot of difference. Hyperparameter tuning is the technique that changes our life, especially before pulishing a paper.", he said.

[1] Dyson, F. A meeting with Enrico Fermi. Nature 427, 297 (2004).

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📊 Weekly development time

From: 19 June 2024 - To: 26 June 2024

Python             12 hrs 20 mins  ██████████████▒░░░░░░░░░░   57.44 %
Markdown           1 hr 53 mins    ██▒░░░░░░░░░░░░░░░░░░░░░░   08.79 %
C#                 1 hr 35 mins    ██░░░░░░░░░░░░░░░░░░░░░░░   07.38 %
TOML               1 hr 7 mins     █▒░░░░░░░░░░░░░░░░░░░░░░░   05.20 %
reStructuredText   1 hr 6 mins     █▒░░░░░░░░░░░░░░░░░░░░░░░   05.19 %

atom2vec's Issues

clarification in atoms_index.txt

the atoms_index.txt starts from 0. in the readme it is specified that this represents an atomic number. how should i interpret this?

Incomplete example code

I'm wondering if there is a fully functional example code and data to demonstrate the workflow.