fredericcelerse Goto Github PK

bankmarketing

A repository where I will upload several projects related to AI and Bank Marketing Analysis

chemistry_softwares_compilation_instructions

Some insights about compilation instructions on HPC infrastructure for several chemistry-based softwares

dataconsistency

This introductory project demonstrates the importance of verifying data consistency prior to using any ML approach. In this example, we show how to measure possible correlations between the features of the dataset and the corresponding targets.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

drugclassification

A small project that takes medical data to predict which type of drugs to give to the patient

fredericcelerse

Config files for my GitHub profile.

lkr_tutorial

molgraphbbb

This is a small tutorial on how we can use AI and Computational Chemistry to predict the ability of a small molecule to pass (or not) the Blood Brain Barrier

pydatatoolkit

A toolkit containing made-home functions to deal with Data Science and ML

toxipredict

This is a small project including AI-based approach with Random Forest and Bayesian optimization to predict the toxicity of any organic molecules

tunemypets

This is a small introductive projet that aims at showing how to build CNN and using fine-tuning/transfer learning approaches for image recognition

tutorial_md_deepmd

Tutorial to reproduce our MD sampling for solvent assisted reaction

tutorials

tutorials