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ai4chem_course

EPFL CH-457 "AI for chemistry"

alphazerofromscratch

bottchscore

Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)

chem_scanner

Extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files

computer-vision-for-the-chemistry-lab

Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving materials in mostly transparent vessels

cs50.readthedocs.io

fastbook

The fastai book, published as Jupyter Notebooks

machine-learning-specialization-coursera

Contains Solutions and Notes for the Machine Learning Specialization By Stanford University and Deeplearning.ai - Coursera (2022) by Prof. Andrew NG

megan

Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"

ml.school

Machine Learning School

mordred

a molecular descriptor calculator

multistepretrosynthesisttl

Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

nanogpt

The simplest, fastest repository for training/finetuning medium-sized GPTs.

nn-zero-to-hero

Neural Networks: Zero to Hero

paroutes

Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

practical-programming-in-chemistry

reactiondataextractor2

This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes

retroexplainer

RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).