Reker Lab @ Duke Biomedical Engineering

NanoAnalysis

NanoAnalysis is a large scale, ML-driven analysis of inorganic nanoparticles in pre-clinical cancer research

ActiveDelta

ActiveDelta applies our pairwise deep learning approach to predict property differences to molecular active learning tasks.

ComputationalDrugRD

MolALKit

Benchmark for molecular active learning.

DeltaClassifier

DeltaClassifier is a machine learning method to directly train upon and learn molecular changes to classify molecular improvements in potency using inexact regression data.

mgktools

Package for marginalized graph kernel.

DeepDelta

DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict property differences between two molecules.

Transportome

YokedLearning

:woman_teacher: :arrow_right: :woman_student: Active learning teaching other models

active-subsampling

Using active learning for data curation

graph-attribution

Codebase for Evaluating Attribution for Graph Neural Networks.

CoAggregators