Molecular and crystal electromagnetic properties

ORCA Python Interface

Quantum Oracle Sketching: enable access to the classical world in quantum superposition for large-scale machine learning.

Source code accompanying the 'An end-to-end attention-based approach for learning on graphs' paper

Don't take it too serious, have fun

Fast universal quantum circuit sampler for QEC based on ZX stabilizer rank decomposition

Run PyTorch in JAX. 🤝

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…

DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electron Schrödinger equation. DeepErwin supports weight-sharing w…

Deep learning quantum Monte Carlo for electrons in real space

Just some custom matplotlib styling to alleviate pain with plots when writing papers

As part of the Blaise Pascal's [Re]Generative Quantum Challenge, we attempt to use neutral atoms to speed up molecular docking.

🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction

Fast and Easy Infinite Neural Networks in Python

A repository of machine-learning (ML) based exchange-correlation (XC) functionals

An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix

a python package for computing magnetic interaction parameters

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

Reference data for 1-3D hydrogen models of strong correlation

PyTorch implementation of FiLM: Visual Reasoning with a General Conditioning Layer

FiLM: Visual Reasoning with a General Conditioning Layer

All the handwritten notes 📝 and source code files 🖥️ used in my YouTube Videos on Machine Learning & Simulation (https://www.youtube.com/channel/UCh0P7KwJhuQ4vrzc3IRuw4Q)

Pytorch-like dataloaders for JAX.