Xiangyan93

TDC

Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science

ohmyzsh

🙃 A delightful community-driven (with 2,300+ contributors) framework for managing your zsh configuration. Includes 300+ optional plugins (rails, git, macOS, hub, docker, homebrew, node, php, python, etc), 140+ themes to spice up your morning, and an auto-update tool so that makes it easy to keep up with the latest updates from the community.

spf13-vim

The ultimate vim distribution

GeoMol

spider-flow

新一代爬虫平台，以图形化方式定义爬虫流程，不写代码即可完成爬虫。

RunCat_for_windows

A cute running cat animation on your windows taskbar.

shadowsocks

pytorch_geometric

Graph Neural Network Library for PyTorch

pyscf

Python module for quantum chemistry

WWL

Wasserstein Weisfeiler-Lehman Graph Kernels

neural-tangents

Fast and Easy Infinite Neural Networks in Python

polyscope

A C++ & Python viewer for 3D data like meshes and point clouds

GraphINVENT

Graph neural networks for molecular design.

flare

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

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

ChempropUncertaintyQuantification

Message Passing Neural Networks for Molecule Property Prediction

openmm-torch

OpenMM plugin to define forces with neural networks

ASE_ANI

ANI-1 neural net potential with python interface (ASE)

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

physical_validation

Physical validation of molecular simulations

molpal

active learning for accelerated high-throughput virtual screening

line_profiler

Line-by-line profiling for Python

icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

README

README文件语法解读，即Github Flavored Markdown语法介绍

spdlog

Fast C++ logging library.

alchemlyb

the simple alchemistry library

frp

A fast reverse proxy to help you expose a local server behind a NAT or firewall to the internet.

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

DeepMoleNet

Deep learning for molecules quantum chemistry properties prediction

SJTU-Anonymous_Forum

【无可奉告】——上海交大匿名论坛