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moleculargnn_3dstructure

Graph neural network (GNN) for molecular property prediction (3D structure)

molgpka

The graph-convolutional neural network for pka prediction

multiobj-rationale

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

neuralsym

Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication

numpy-ml

Machine learning, in numpy

polybert

polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics

pycaret

pyg_botan

BOnd TArgeting Network for predicting slow relaxation in molecular dynamics

pylibgen

Python interface to Library Genesis. DEAD/UNMAINTAINED.

reinvent-scaffold-decorator

A SMILES-based encoder-decoder architecture for molecular scaffold decoration

rest-api-doc

Documentation for Crossref's REST API. Issues moved to https://gitlab.com/crossref/issues

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).

saxs_reconstruction

skillshare-dl

spectroscopy-deep-learning

Spectroscopy with Deep Learning

streamlit-example

Example Streamlit app that you can fork to test out share.streamlit.io

tpot

A Python Automated Machine Learning tool that optimizes machine learning pipelines using genetic programming.