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business-science / ai-data-science-team

An AI-powered data science team of agents to help you perform common data science tasks 10X faster.

Python 2,165 422 Updated Apr 3, 2025

charnley / rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

Python 535 121 Updated Jan 13, 2025

MinkaiXu / GeoLDM

Geometric Latent Diffusion Models for 3D Molecule Generation

Python 252 47 Updated Jun 9, 2023

Jackson-Kang / Pytorch-VAE-tutorial

A simple tutorial of Variational AutoEncoders with Pytorch

Jupyter Notebook 397 84 Updated Feb 15, 2024