ConfVAE-ICML21

A library for differentiable nonlinear optimization

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

A list of schools and researchers in computational neuroscience

Interactive network visualization in Python and Dash, powered by Cytoscape.js

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Combining Psi4 and Numpy for education and development.

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

Manipulating VASP files with Python.

Ten Quick Tips for Deep Learning in Biology

一种用于三维分子生成和优化的几何完备扩散生成模型（发表于《自然-通讯化学》）