YTChiang073

first-order-model

This repository contains the source code for the paper First Order Motion Model for Image Animation

DALL-E

PyTorch package for the discrete VAE used for DALL·E.

GradientDescentVariants

Visualizing the convergence of all three variants of gradient descent.

GradientDescentExample

Example demonstrating how gradient descent may be used to solve a linear regression problem

twinning

Data Twinning

SchNet

SchNet - a deep learning architecture for quantum chemistry

deepqmc

Deep learning quantum Monte Carlo for electrons in real space

gap

Main development repository for GAP - Groups, Algorithms, Programming, a System for Computational Discrete Algebra

SISSO

A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.

dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

docker-tutorial

Docker 基本教學 - 從無到有 Docker-Beginners-Guide 教你用 Docker 建立 Django + PostgreSQL 📝

torchani

Accurate Neural Network Potential on PyTorch

DopNet

amset

Electronic transport properties from first-principles calculations

PyTorch-Tutorial

Build your neural network easy and fast, 莫烦Python中文教学

lammps

Public development project of the LAMMPS MD software package

mddatasetbuilder

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

ruha.camera

3D Printable Retro-style Raspberry Pi HQ Camera

3D-printed-mirror-array

3D-printable hexagonal mirror array capable of reflecting sunlight into arbitrary patterns

alignn

Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en

torchchem

An experimental repo for experimenting with PyTorch models

chemoinformatics

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

moleculenet

Moleculenet.ai Datasets And Splits

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

modAL

A modular active learning framework for Python

cp2k

Quantum chemistry and solid state physics software package

QUIP

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

flare

An open-source Python package for creating fast and accurate interatomic potentials.