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autosynroute

cheme7770

All codes for problem sets of CHEME7770

computer-science-omscs

This folder has all the CompSci related work from OMSCS and Coursera

cs7280_network_science

deep-learning-with-python-notebooks

Jupyter notebooks for the code samples of the book "Deep Learning with Python"

documenter.jl

A documentation generator for Julia.

gffj

Gap Finding & Filling in Julia

gln

Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network

juliatutorial

a basic Julia tutorial

metabolicpathwayprediction

neural-fingerprint

Convolutional nets which can take molecular graphs of arbitrary size as input.

ochem_predict_nn

pgencode

pathway design

practicalai

📚 A practical approach to learning and using machine learning.

rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

rdkit

The official sources for the RDKit library

reactiondecoder

Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool

retropathrl

Reinforcement Learning based bioretrosynthesis tool

retrorl

Learning retrosynthetic pathway design using simulated experience

retrosim

retrotemp

Retrosynthesis by template prediction (a la Segler and Waller)

seml_backup

seml_bk2

SEML repository

tensor2tensor

Library of deep learning models and datasets designed to make deep learning more accessible and accelerate ML research.

testseml