Pinned Repositories
DPOSE
Contains supplementary code and data for the "Uncertainty quantification by direct propagation of shallow ensembles" - paper
equisolve
A package tasked with taking equistore objects and computing machine learning models using them.
bananenpampe.github.io
A githubpage
Candidacy-Report
My candidacy report
chemiscope
An interactive structure/property explorer for materials and molecules
code-cookbook
Reusable code patterns which you can use as reference or copy to your project 👩💻👨🍳📖🥗
conda
Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
COSMO_cookbook
Ensemble-Pytorch
A unified ensemble framework for PyTorch to improve the performance and robustness of your deep learning model.
equistore
Storage format for equivariant atomistic machine learning
bananenpampe's Repositories
bananenpampe/metatrain
Training and evaluating machine learning models for atomistic systems.
bananenpampe/IPSuite
Machine Learned Interatomic Potential Tools
bananenpampe/ShiftML
Predict chemical shieldings and more
bananenpampe/DPOSE
Contains supplementary code and data for the "Uncertainty quantification by direct propagation of shallow ensembles" - paper
bananenpampe/H2O
Various models learning the PES of H2O
bananenpampe/rascaline
Computing representations for atomistic machine learning
bananenpampe/conda
Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
bananenpampe/i-pi
i-PI: a universal force engine
bananenpampe/GPUMD
Graphics Processing Units Molecular Dynamics
bananenpampe/chemiscope
An interactive structure/property explorer for materials and molecules
bananenpampe/Candidacy-Report
My candidacy report
bananenpampe/equisolve
A package tasked with taking equistore objects and computing machine learning models using them.
bananenpampe/rascaline-torch
bananenpampe/equistore
Storage format for equivariant atomistic machine learning
bananenpampe/COSMO_cookbook
bananenpampe/scikit-matter-cost
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
bananenpampe/jupyter-book-example
This is an example repository for a jupyter book
bananenpampe/code-cookbook
Reusable code patterns which you can use as reference or copy to your project 👩💻👨🍳📖🥗
bananenpampe/bananenpampe.github.io
A githubpage
bananenpampe/project_COSMO
repository to gather project progress in COSMO lab
bananenpampe/ShiftML-Light
A light model for chemical shift prediction in organic solids
bananenpampe/SOAP-bayes
A tutorial on SOAP hyperparameter optimization using librascal and scikit-opt
bananenpampe/Ensemble-Pytorch
A unified ensemble framework for PyTorch to improve the performance and robustness of your deep learning model.
bananenpampe/selfiespredict
bananenpampe/tqdm
A Fast, Extensible Progress Bar for Python and CLI
bananenpampe/ML_course
EPFL Machine Learning Course, Fall 2021
bananenpampe/OptML_course
EPFL Course - Optimization for Machine Learning - CS-439
bananenpampe/selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
bananenpampe/xtb-python
Python API for the extended tight binding program package
bananenpampe/fractal-jekyll-theme
A Jekyll version of the "Fractal" theme by HTML5 UP.