10-606: Mathematical Foundations for Machine Learning

CheMixHub: Datasets and Benchmarks for Chemical Mixture Property Prediction

Lammps wrapper with cython interface. High performance, MPI, and interactive.

Jupyter Noteboks for lecture and assignments for CHEM 1000: Mathematics for Chemistry at University of Pittsburgh

Introduction to Julia for High Performance Computing Course @ HLRS (5th Edition)

Streamline your life using PromptingTools.jl, the Julia package that simplifies interacting with large language models.

A demo project for the MolSSI Software Fellow Bootcamp

Interactive and LaTeX-styled papers in Pluto.jl

Random Integrators for many-body quantum systems

Tom's Obvious, Minimal Language

Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

A Python package to assist with parameterization and construction of all-atomistic polymer simulations

RadonPy is a Python library to automate physical property calculations for polymer informatics.

The JSON Schema specification

Alkane combustion reaction was analysed for thermodynamic data using 6 DFT functionals and 2 basis sets.

Recipes to train the self-rewarding reasoning LLMs.

Fast jacobian computation through sparsity exploitation and matrix coloring

Modifies the error function to play a sound on error. Adds celebrate and done functions which also play sounds, to add saudible updates on functions progress.

The Julia compiler frontend

A collection of Julia benchmarks available for CI tracking from the JuliaLang/julia repository

Easy syntax for writing fast tokenizers/lexers

This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaboration with the RCSB Protein Data Bank.

Supporting Information for the bond capacitor-inspired EEQ model (EEQ_{BC}) publication.

AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations

Introduction to Julia - from https://github.com/JuliaMolSim/MolSSI_workshop - under construction!

Self-Consistent-Field method for solving Hartree–Fock problems

GNN models and Datasets for Halogen BDEs