Dezsö Babai's repositories
Alzheimer-Classification
Using pytorch to classify different stages of Alzheimer
AA-Sidechain-Perturbation
This is a proof of concept python project, where the aim is to perturb sidechains of amino acids by rotating them around predefined axes. This can be of use for GNNs.
babaid
Config files for my GitHub profile.
Combinatorial-Optimization
Some combinatorial optimization algorithms on graphs written in Julia.
ComputationalManyBodyPhysics
Implementation of some alogorithms and simulations in computational many body physics.
Conways-Game-Of-Life
An implementation of Conway's Game of Life in C++ using the graphics library SFML.
Integra
A numerical integration library written in modern C++.
Ising-Model-Simulation
A project containing simulations of Ising Chains known from theoretical physics.
odes
A library for solving ordinary differential equations
DDMD
A project combining a generative drug discovery model with molecular dynamics simulations.
Decision-Tree-Classifier
Just a quick implementation of a decision tree in julia for educational purpose.
DeepICL
Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
GNN-Tutorial
A series of short tutorials regarding graph neural networks for beginners or even advanced users.
MacFrag
An updated version with some fixes
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
OpenMMTutorial
Just a repo to store some simulations in openMM.
SC-GAT
Structural Coordinate Based GAT
TGNN
Time Series Prediction Graph Neural Network
ToxicityPrediction
A small training project on predicting the toxicity of various drugs using GNNs.