Zekun Shi's repositories
kanagawa.nvim
NeoVim dark colorscheme inspired by the colors of the famous painting by Katsushika Hokusai.
bempp-book
The Jupyter Book on Bempp
CS6208_2023
Advanced Topics in Artificial Intelligence, NUS CS6208, 2023
deeperwin
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 when optimizing wave functions for multiple nuclear geometries and the usage of pre-trained neural network weights to accelerate optimization.
deepqmc
Deep learning quantum Monte Carlo for electrons in real space
DeepSolid
A library combining solid quantum Monte Carlo and neural network.
DFTK.jl
Density-functional toolkit
dqn_zoo
DQN Zoo is a collection of reference implementations of reinforcement learning agents developed at DeepMind based on the Deep Q-Network (DQN) agent.
extending-jax
Extending JAX with custom C++ and CUDA code
ferminet
An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations
finite-element-networks
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
firefly-iii
Firefly III: a personal finances manager
fourier_neural_operator
Use Fourier transform to learn operators in differential equations.
GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Hartree-Fock-in-CPP
Hartree-Fock code written in full C++ standard
jaqmc
JAX accelerated Quantum Monte Carlo
jax_xc
Exchange correlation functionals translated from libxc to jax
L_inf-PINN
[NeurIPS 2022] Minimizing L_inf Physics-Informed Loss for PINN with adversarial training
LapNet
Efficient and Accurate Neural-Network Ansatz for Quantum Monte Carlo
libcint
general GTO integrals for quantum chemistry
m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
naqs-for-quantum-chemistry
Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
netket
Machine learning algorithms for many-body quantum systems
noether-networks
Meta-learning inductive biases in the form of useful conserved quantities.
optax
Optax is a gradient processing and optimization library for JAX.
pyscf
Python module for quantum chemistry
spacemacs_module_for_doom
Aim to port spacemacs features (defaults keybinding, transient state and layers) to doom, and provides a spacemacs module for doom.