pgg1610 Goto Github PK

2015lab1

academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

bondnet

A graph neural network for the prediction of bond dissociation energies for molecules of any charge

catlearn

An atomistic machine learning environment for catalysis

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cgrtools

CGRs, molecules and reactions manipulation

cheat_sheets

Collection of cheat sheets

chemprop

Message Passing Neural Networks for Molecule Property Prediction

collab_notebooks

List of interesting collab notebooks

covid-19

A collection of work related to COVID-19

dask-examples

Easy-to-run example notebooks for Dask

dask-tutorial

Dask tutorial

data_blog

Copy of the personal blog, migrated from the fastpages.

data_files

Central repo for data files

folio_website

gasp-python

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

gaspy

gpytorch

A highly efficient and modular implementation of Gaussian Processes in PyTorch

handson-ml

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in python using Scikit-Learn and TensorFlow.

lm-hackers

Hackers' Guide to Language Models

magpie_python

Python version of magpie attribute generators.

moses

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

mt-cgcnn

Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction

nano281

Data Science for Materials Science

nersc_rapids_workshop2020

pandas_exercises

Practice your pandas skills!

perovskite-oxide-stability-prediction

code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite compounds

personal_website

pgg1610

project-notebooks