Miguel González Duque's repositories
dockstring
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
code-in-blogposts
The code used for experiments in my blogposts (miguelgondu.com/blogposts)
GPJax
Gaussian processes in JAX.
ScattBO
ScattBO Benchmark - Bayesian optimisation for materials discovery
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
ProbAI-2024
Material for session on Deep Generative Models at ProbAI 2024
mol_ga
Simple, lightweight package for genetic algorithms on molecules
equinox
Elegant easy-to-use neural networks + scientific computing in JAX. https://docs.kidger.site/equinox/
cortex
A Modular Architecture for Deep Learning Systems
poli
Protein Objective LIbrary
minimal_vae_on_selfies
A minimal implementation of a VAE on molecules, encoded as SELFIES
voronoi_me
A Python script for modifying images using Voronoi tessellations
scikit-learn
scikit-learn: machine learning in Python
blog_gatsby
My blog using Gatsby
reduce
Reduce - tool for adding and correcting hydrogens in PDB files
TDC
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
walk-jump
Official repository for discrete Walk-Jump Sampling (dWJS)
molskill
Learning chemical intuition from humans in the loop. Supporting code.
pyscreener
pythonic interface to virtual screening software
minimal_VAE_on_Mario
A minimal VAE trained on Super Mario Bros levels.
lambo
Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)
dtu_mlops
Exercises and supplementary material for the machine learning operations course at DTU.
Mario_plays_on_a_manifold
Experiments with VAEs for (semantically-coherent) level creating in Super Mario Bros.
examples_in_thesis
Some examples/scripts for plots in my dissertation
bayesian_dungeoncrawler
The web app used in the paper Fast Game Content Adaptation Through Bayesian-based Player Modelling, for the Dungeon Crawler experiment.
bayesian_sudoku
A web app for Sudoku that uses Bayesian Optimization for finding a good puzzle for the player.
finding_game_levels_paper
The code for "Finding Game Levels with the Right Difficulty in a Few Trials through Intelligent Trial-and-Error"