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Max Pinheiro's Projects

bayesian-methods-for-ml icon bayesian-methods-for-ml

Solutions for the coding exercises proposed in the Bayesian methods for ML course hosted on Coursera.

cecam-mlqcdyn icon 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.

coursera-ibm-cicd icon coursera-ibm-cicd

This is a temporary repo to apply and test the CI/CD concepts learned in the IBM specialization course.

integrators_benchmark icon integrators_benchmark

Numpy implementation of different numerical integrators used to propagate classical dynamics.

mlinqcbook16-namd icon 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 icon mlinqcbook22-kms

Supplementary material for the chapter "Kernel methods" in the book "Quantum Chemistry in the Age of Machine Learning".

pca-for-ws22 icon pca-for-ws22

Custom script for dimension reduction of the WS22 datasets.

pycrai icon pycrai

Python library to color rings of polycyclic molecules by aromaticity index

qcdp icon qcdp

Quantum Chemistry Data Processing

sharc icon sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

smlqc_ulamdyn icon smlqc_ulamdyn

Automated unsupervised learning analysis of nonadiabatic molecular dynamics data using the ULaMDyn package.

ws22-dashboard icon ws22-dashboard

Dashboard application to explore statistical features of the molecular datasets contained in the WS22 database.

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