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Pre-trained neural wavefunction checkpoints for the GitHub codebase DeepErwin

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posted on 2023-06-27, 09:24 authored by Leon GerardLeon Gerard, Michael ScherbelaMichael Scherbela, Philipp Grohs

The following checkpoints contain the model weights corresponding to the GitHub DeepErwin (https://github.com/mdsunivie/deeperwin). They contain pre-trained weights for the following:


1. A PhisNet reimplementation to generate orbital descriptors for a neural wavefunction.

2. A pre-trained neural wavefunction on a dataset of 18 compounds with Hartree-Fock orbital descriptors.

3. A pre-trained neural wavefunction on a dataset of 98 compounds with PhisNet orbital descriptors. 


The file "tinymol_v10_2023-02-26_18x20_500k.zip" accompanies the publication "Towards a Foundation Model for Neural Network Wavefunctions", Scherbela, M., Gerard, L. and Grohs, P. (https://arxiv.org/abs/2303.09949).

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