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aspire-context

context recommendation for ASPIRE project

aspire_epv

bio_orthogonal_click_reactions

The code and data associated to the project on screening for new bio-orthogonal click reactions

chemprop

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

del_qsar

dipolar_cycloaddition_dataset

The code and data associated to the 1,3-dipolar cycloaddition reaction project

dl-chem-101-stripped

A fork of `dl-chem-101` stripped of comments and docstrings for an exercise in adding documentation.

dsp

bayesian optimization with input-space pruning

enz-pred

enzyme-datasets

Enzyme datasets used to benchmark enzyme-substrate promiscuity models

graph2smiles

ml4moleng

Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)

molpal

active learning for accelerated high-throughput virtual screening

openretro

polymer-chemprop

Message Passing Neural Networks for Molecule Property Prediction

polymer-chemprop-data

Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"

pyscreener

pythonic interface to virtual screening software

qm-augmented_gnn

rdcanon

SMARTS sanitization

rogi

Measures of roughness for molecular property landscapes

rogi-results

rogi-xd

rxn-ebm

Energy-based modeling of chemical reactions

sparrow