Efficient and Accurate Neural-Network Ansatz for Quantum Monte Carlo

Optax is a gradient processing and optimization library for JAX.

[NeurIPS 2022] Minimizing L_inf Physics-Informed Loss for PINN with adversarial training

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…

C++-based high-performance parallel environment execution engine for general RL environments.

Exchange correlation functionals translated from libxc to jax

Deep learning quantum Monte Carlo for electrons in real space

NeoVim dark colorscheme inspired by the colors of the famous painting by Katsushika Hokusai.

Firefly III: a personal finances manager

Aim to port spacemacs features (defaults keybinding, transient state and layers) to doom, and provides a spacemacs module for doom.

The Jupyter Book on Bempp

Advanced Topics in Artificial Intelligence, NUS CS6208, 2023

Use Fourier transform to learn operators in differential equations.

Density-functional toolkit

general GTO integrals for quantum chemistry

Hartree-Fock code written in full C++ standard

Extending JAX with custom C++ and CUDA code

Python module for quantum chemistry

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".

Machine learning algorithms for many-body quantum systems

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

Meta-learning inductive biases in the form of useful conserved quantities.

JAX accelerated Quantum Monte Carlo

Reference implementation of Finite Element Networks as proposed in "Learning the Dynamics of Physical Systems from Sparse Observations with Finite Element Networks" at ICLR 2022

A library combining solid quantum Monte Carlo and neural network.

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

DQN Zoo is a collection of reference implementations of reinforcement learning agents developed at DeepMind based on the Deep Q-Network (DQN) agent.