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A booklet on machine learning systems design with exercises. NOT the repo for the book "Designing Machine Learning Systems", which is `dmls-book`

HTML 10,355 1,605 Updated Apr 15, 2023

The official sources for the RDKit library

HTML 3,410 1,009 Updated Apr 24, 2026

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

HTML 67 6 Updated Apr 11, 2022

Materials for ORIE 7191: Topics in Optimization for Machine Learning

HTML 46 12 Updated Apr 23, 2019

Data and scripts for comprehensive benchmark of conformer relative energies

HTML 25 4 Updated Jul 9, 2020
HTML 10 6 Updated Sep 25, 2019