chimie-paristech-CTM
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Hidden_vs_Desc
Hidden_vs_Desc PublicHarnessing Surrogate Models for Data-efficient Predictive Chemistry: Descriptors vs. Learned Hidden Representations
Python 5
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energy_predictor_HAT
energy_predictor_HAT PublicPrediction of activation energies with on-the-fly quantum mechanical descriptors
Python 2
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Repositories
- PSL_notebooks Public
chimie-paristech-CTM/PSL_notebooks’s past year of commit activity - thermo_GNN Public
chimie-paristech-CTM/thermo_GNN’s past year of commit activity - DeepReaction Public
chimie-paristech-CTM/DeepReaction’s past year of commit activity - Hidden_vs_Desc Public
Harnessing Surrogate Models for Data-efficient Predictive Chemistry: Descriptors vs. Learned Hidden Representations
chimie-paristech-CTM/Hidden_vs_Desc’s past year of commit activity - cyclo70_benchmark Public
Code to support the "CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation" project
chimie-paristech-CTM/cyclo70_benchmark’s past year of commit activity - ML_DFT_benchmarking Public
chimie-paristech-CTM/ML_DFT_benchmarking’s past year of commit activity - electric_fields_nitrogenase Public
This the repository corresponding to the "Electric Fields in Nitrogenases" project.
chimie-paristech-CTM/electric_fields_nitrogenase’s past year of commit activity - energy_predictor_HAT Public
Prediction of activation energies with on-the-fly quantum mechanical descriptors
chimie-paristech-CTM/energy_predictor_HAT’s past year of commit activity
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