Pinned Repositories
bayesian-methods-for-ml
Solutions for the coding exercises proposed in the Bayesian methods for ML course hosted on Coursera.
CECAM-MLQCDyn
This is a repository for the tutorial lecture about applications of unsupervised learning analyses for molecular dynamics data presented at the MLQCDyn school in Paris.
ci-cd-final-project
Repository to run and test CI/CD pipelines as a final project of the Coursera IBM course.
MLinQCbook16-NAMD
Supplementary material for the chapter "Excited-state dynamics with machine learning" in the book "Quantum Chemistry in the Age of Machine Learning".
MLinQCbook22-KMs
Supplementary material for the chapter "Kernel methods" in the book "Quantum Chemistry in the Age of Machine Learning".
PCA-for-WS22
Custom script for dimension reduction of the WS22 datasets.
QCDP
Quantum Chemistry Data Processing
RCTF2021
RCTF 2021 Winter School
RCTF2022
RCTF 2022 Winter School
smlqc_ulamdyn
Automated unsupervised learning analysis of nonadiabatic molecular dynamics data using the ULaMDyn package.
maxjr82's Repositories
maxjr82/RCTF2022
RCTF 2022 Winter School
maxjr82/CECAM-MLQCDyn
This is a repository for the tutorial lecture about applications of unsupervised learning analyses for molecular dynamics data presented at the MLQCDyn school in Paris.
maxjr82/MLinQCbook16-NAMD
Supplementary material for the chapter "Excited-state dynamics with machine learning" in the book "Quantum Chemistry in the Age of Machine Learning".
maxjr82/MLinQCbook22-KMs
Supplementary material for the chapter "Kernel methods" in the book "Quantum Chemistry in the Age of Machine Learning".
maxjr82/PCA-for-WS22
Custom script for dimension reduction of the WS22 datasets.
maxjr82/RCTF2021
RCTF 2021 Winter School
maxjr82/smlqc_ulamdyn
Automated unsupervised learning analysis of nonadiabatic molecular dynamics data using the ULaMDyn package.
maxjr82/QCDP
Quantum Chemistry Data Processing
maxjr82/bayesian-methods-for-ml
Solutions for the coding exercises proposed in the Bayesian methods for ML course hosted on Coursera.
maxjr82/ci-cd-final-project
Repository to run and test CI/CD pipelines as a final project of the Coursera IBM course.
maxjr82/coursera-ibm-cicd
This is a temporary repo to apply and test the CI/CD concepts learned in the IBM specialization course.
maxjr82/deploying-ml-models
Code for the online Udemy course "Deployment of Machine Learning Models"
maxjr82/integrators_benchmark
Numpy implementation of different numerical integrators used to propagate classical dynamics.
maxjr82/intro_keras_tensorflow
Introductory course on deep learning with Keras-Tensorflow
maxjr82/PyCRAI
Python library to color rings of polycyclic molecules by aromaticity index
maxjr82/sharc
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
maxjr82/ws22-dashboard
Dashboard application to explore statistical features of the molecular datasets contained in the WS22 database.
maxjr82/wtecc-CICD_PracticeCode
CICD_PracticeCode