Pinned Repositories
del_qsar
Graph2SMILES
molpal
active learning for accelerated high-throughput virtual screening
openretro
polymer-chemprop
Message Passing Neural Networks for Molecule Property Prediction
pyscreener
pythonic interface to virtual screening software
rdcanon
SMARTS sanitization
rxn-ebm
Energy-based modeling of chemical reactions
shepherd
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
sparrow
Coley Research Group @ MIT's Repositories
coleygroup/molpal
active learning for accelerated high-throughput virtual screening
coleygroup/pyscreener
pythonic interface to virtual screening software
coleygroup/Graph2SMILES
coleygroup/shepherd
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
coleygroup/sparrow
coleygroup/polymer-chemprop
Message Passing Neural Networks for Molecule Property Prediction
coleygroup/del_qsar
coleygroup/rxn-ebm
Energy-based modeling of chemical reactions
coleygroup/openretro
coleygroup/rdcanon
SMARTS sanitization
coleygroup/desp
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)
coleygroup/polymer-chemprop-data
Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
coleygroup/QM-augmented_GNN
coleygroup/shepherd-score
Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD.
coleygroup/ML4MolEng
Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
coleygroup/rogi-xd
coleygroup/bio_orthogonal_click_reactions
The code and data associated to the project on screening for new bio-orthogonal click reactions
coleygroup/dl-chem-101-stripped
A fork of `dl-chem-101` stripped of comments and docstrings for an exercise in adding documentation.
coleygroup/dsp
bayesian optimization with input-space pruning
coleygroup/rogi
Measures of roughness for molecular property landscapes
coleygroup/virtual_flask
Software associated with Automated Invention of MCRs paper
coleygroup/rogi-results
coleygroup/aspire-context
context recommendation for ASPIRE project
coleygroup/coleygroup.github.io
Coley Research Group website
coleygroup/dipolar_cycloaddition_dataset
The code and data associated to the 1,3-dipolar cycloaddition reaction project
coleygroup/enz-pred
coleygroup/aspire_epv
coleygroup/chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
coleygroup/enzyme-datasets
Enzyme datasets used to benchmark enzyme-substrate promiscuity models