songsiwei,Siwei Song,github

aizynthfinder

A tool for retrosynthetic planning

annotated_deep_learning_paper_implementations

🧑‍🏫 50! Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, ...), gans(cyclegan, stylegan2, ...), 🎮 reinforcement learning (ppo, dqn), capsnet, distillation, ... 🧠

ase

Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase

atomeye

Modified fork of Ju Li's atomistic configuration viewer (http://li.mit.edu/Archive/Graphics/A/)

autografs

Python library for generation of MOFs, COFs, Zeolites...

cea_wrap

A Python-Based wrapper for the NASA CEA Thermochemical Code

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

deepmd-kit

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

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

dgl-lifesci

Python package for graph neural networks in chemistry and biology

dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

eat_pytorch_in_20_days

Pytorch🍊🍉 is delicious, just eat it! 😋😋

fcd

Fréchet ChemNet Distance: A quality measure for generative models for molecules

glosim2

A rehaul of the glosim code, adding new features and removing many unused ones.

gplearn

Genetic Programming in Python, with a scikit-learn inspired API

graph-cnn.pytorch

Pytorch Implementation for Graph Convolutional Neural Networks

keras-neural-graph-fingerprint

Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015

lanczosnetwork

Lanczos Network, Graph Neural Networks, Deep Graph Convolutional Networks, Deep Learning on Graph Structured Data, QM8 Quantum Chemistry Benchmark, ICLR 2019

mat2vec

Supplementary Materials for Tshitoyan et al. "Unsupervised word embeddings capture latent knowledge from materials science literature", Nature (2019).