o-mfml_for_qc
Code and data to accompany mnauscript titled "Optimized Multi-Fidelity Machien Learning for Quantum Chemistry"
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Repository
Code and data to accompany mnauscript titled "Optimized Multi-Fidelity Machien Learning for Quantum Chemistry"
Basic Info
- Host: GitHub
- Owner: SM4DA
- License: mit
- Language: Jupyter Notebook
- Default Branch: master
- Size: 113 MB
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- Stars: 1
- Watchers: 2
- Forks: 2
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
Optimized Multi-Fidelity Machine Learning for Quantum Chemistry
This repository contains the scripts and data to reproduce the results of the work by Vinod et. al. titled "Optimized Multi-Fidelity Machine Learning for Quantum Chemistry" (available at [https://arxiv.org/abs/2312.05661]). The raw data of molecules for the QM7b dataset can be downloaded from [https://achs-prod.acs.org/doi/10.1021/acs.jctc.8b00832#articlecontent-right]. The rawdata for the Excitation State Energies can be downloaded from [https://github.com/SM4DA/MultiFidelityMachineLearning-for-MolecularExcitationEnergies] with explanation present in Vinod _et. al. (2023) available at [https://pubs.acs.org/doi/10.1021/acs.jctc.3c00882].
The scripts in this repository and the plots they reproduce are listed below:
* QM7b/GenerateSLATM.py generates the Global SLATM representation for the 7211 molecules of the QM7b data.
* QM7b/LearningCurves_QM7b.py generates data to reproduce Figure 3-5 of the main manuscript and Figure 1 of the supplementary text.
* QM7b/pople_MFML_outs.py generates the single fidelity learning curve from these figures.
* QM7b/Coeff_analysis_removed_fidelity.py compares the full o-MFML model and reduced o-MFML model as per the analysis of hte coefficients.
* ExcitedState/LearningCurves_ExcitedState.py generates data for Figure 6,7 of the main text, and Figure 2,3 of the Supplementary text.
* ExcitedState/CompareMFMLtypes.py generates data for Table 1 in the supplementary text.
All the plotting routines for the QM7b segment are found in QM7b/QM7bPlots.ipynb and those for the Excitation state can be found in ExcitedState/ExcitedStatePlots.ipynb.
Owner
- Name: Software for Data-Intensive Applications Group @ University of Wuppertal
- Login: SM4DA
- Kind: organization
- Website: www.peter-zaspel.de
- Repositories: 1
- Profile: https://github.com/SM4DA
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Dependencies
- conda =4.12.0
- jupyterlab =3.3.2
- numpy =1.24.3
- pip =23.2.1
- python =3.9.18
- qml =0.4.0.27
- sns =0.12.2
- tqdm =4.65.0