Implementation for SE(3) diffusion model with application to protein backbone generation

This repository contains implementations and illustrative code to accompany DeepMind publications

Gaussian processes framework in python

Matplotlib 3.1 cheat sheet.

implementation of Magnetic field in NAMD 2.12

Modified ABC quantum reactive scattering program.

Data and scripts for comprehensive benchmark of conformer relative energies

Lecture Notes for Linear Algebra Featuring Python

This is a course material for numerical optimization to be taught in summer 2020

article by me

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

This is an arxiv of PhantomGhost's answer (mainly in mathematical physics).

Translation of `Physics from Symmetry'.

Extensible, Efficient Quantum Algorithm Design for Humans.

Heavyweight plotting tools for ab initio calculations

有趣的Python爬虫和Python数据分析小项目(Some interesting Python crawlers and data analysis projects)

Soft Matter Molecular Simulation Analysis Toolkit

i-PI: a universal force engine

Using R programming language is excellent for linear model. Unfortunately there are very limited "complete" references in Chinese for this field.

A program implementing Metropolis Monte Carlo for the 2D square-lattice Ising model and the spin block renormalization

《动手学深度学习》

Ring-Polymer Molecular Dynamics extension package for LAMMPS

Pytorch source code for arXiv paper Neural Network Renormalization Group, a generative model using variational renormalization group and normalizing flow.