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BlazingSQL is a lightweight, GPU accelerated, SQL engine for Python. Built on RAPIDS cuDF.

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

M. Beyeler (2017). Machine Learning for OpenCV: Intelligent image processing with Python. Packt Publishing Ltd., ISBN 978-178398028-4.

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.

A distributed compute and database platform for quantum chemistry.

A collection of Nerual Network Models for chemistry

Visualizations of machine learning models and algorithms

Mixed continous/categorical flow-matching model for de novo molecule generation.