QM40 Dataset for large molecule QM property prediction #9881
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
…into qm40-dataset
for more information, see https://pre-commit.ci
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This PR adds the newly released QM40 dataset from the paper [1]. This dataset follows a similar structure to the QM9 dataset, though with a different feature order (details in docstring).
QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM parameters, optimized coordinates, Mulliken charges and Local vibrational mode parameters as a quantitative measurer of the bond strengths. These 150,000 molecules have been chosen to represent the real chemical space of drug-like compounds. The molecules have a maximum heavy atom count of up to 40 and can contain the following atoms: Carbon (C), Fluorine (F), Oxygen (O), Nitrogen (N), Sulfur (S), and Chlorine (Cl).
[1] Madushanka, A., Moura, R.T. & Kraka, E. QM40, Realistic Quantum Mechanical Dataset for Machine Learning in Molecular Science. Sci Data 11, 1376 (2024). https://doi.org/10.1038/s41597-024-04206-y