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catsurfgen

Example scripts for enumerating catalyst surfaces and adsorption geometries

chemprop

Message Passing Neural Networks for Molecule Property Prediction

dopedcat

Python code for doped catalyst surface generation based on CatKit and Atomic Simulation Environment

examol

Designing new molecules as fast as possible with AI and simulation

examol-redoxmers

Designing new redoxmers with ExaMol

hieuadoan.github.io

learn-md

Learn how to run MD simulations with Gromacs tutorials

llama2askdoc

Interact with documents using Llama 2 language model

matdeeplearn

MatDeepLearn, package for graph neural networks in materials chemistry

mixprop

ml-lnmo-additives

Python code for "Data-driven Design of Electrolyte Additives for High-Performance 5 V LiNi0.5Mn1.5O4 Cathodes"

molecular-design-at-scale

Tutorial for multi-objective active learning on HPC

n-gramsmiles

An n-gram model for SMILES

nanogpt

The simplest, fastest repository for training/finetuning medium-sized GPTs.

nanomatdeeplearn

Simplified implementation of MatDeepLearn package (by Victor Fung) that focuses on education

pytorch-project-template

A scalable template for PyTorch projects, with examples in Image Segmentation, Object classification, GANs and Reinforcement Learning.

qm-activelearning-paper

Machine learning code used in "Quantum Chemistry Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials" paper

reveal.js

The HTML Presentation Framework