beangoben

gnn_workshop_riiaa

Workshop for GNN at RIIAA

ML_DL_con_moleculas

Workshop a ML/DL con moleculas

intro_dl

Taller de introducción a deep learning (usando Jax) para RIIAA 20

RIIAA_Escuela18

Repo para la escuela de verano de la RIIAA 2018

docker_images

Repo for some docker images I normally use

molecular_screening_lecture

Github for lecture on Molecular Screening

gnn_workshop

Materials for GNN workshop

my_first_hartree_fock

rdkit_colab

Example repo for running custom software (rdkit) on a colab with private github repo.

relative_miscibility_fom

Code for calculating relative miscibility figure of merit

spearmint_docker

Docker image to tryout spearmint

workshop_template

Basic workshop template

beangoben

Profile repo

cayman-theme

A responsive theme for GitHub Pages

chemistry_ml_colab

ChemORGAN

energia_futuro_bo

Repositorio para el club "Energia para el futuro de bolivia"

energia_futuro_py

keras

Deep Learning library for Python. Convnets, recurrent neural networks, and more. Runs on Theano or TensorFlow.

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

mywebsite-hugo

odormatic

pruebita

Primer intento de pagina github

qwx_tests

qwxwhat

QuantumWorldX's pythonwhat high level SCTs for datacamp

SeqGAN-PyTorch

A implementation of SeqGAN in PyTorch, following the implementation in tensorflow.

smilite

A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database

Spearmint

Spearmint Bayesian optimization codebase

test

test1

wedge_calculator

Wedge calculator for ES229