Are neural scaling laws leading quantum chemistry astray?
Year: 2025
Type: conference-paper
Abstract: "QM9_G4MP2.zip" contains nuclear charges, xyz coordinates, and atomization energies for the GDB-9-G4(MP2) dataset "VQM24.zip" contains nuclear charges, xyz_coordinates, and atomization energies for the VQM24 dataset "Trained_SchNet_models.zip" contains best model checkpoint, last model checkpoint, train samples indices, validation samples indices, test samples indices, train loss history, and validation loss history for a given SchNet model trained on GDB-9-G4(MP2) or VQM24 "SchNet_scripts.zip" contains Python scripts used to train the SchNet models and make inferences using the trained models "Foundation_models_scripts.zip" contains Python scripts used to make inferences using the "foundation" machine-learned interatomic potentials "Virtual_environments.zip" contains the Python packages installed in virtual environments used to run the python scripts. Note that they all used Python 3.12.8
Author: Anonymous
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7082642766
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