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chemprop

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

compmod-openfoam

A computational module for OpenFOAM that calculates rates of irradiation-induced processes in H2S-systems under plasma discharge conditions. Intended to be further embedded into a larger/encasing piece of software.

deepfplearn

Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets

evidential-deep-learning

Learn fast, scalable, and calibrated measures of uncertainty using neural networks!

gputreeshap

graphgps

Recipe for a General, Powerful, Scalable Graph Transformer

metstab-shap

Analyse metabolic stability predictions using SHapley Additive exPlanations.

pytorch-classification-uncertainty

This repo contains a PyTorch implementation of the paper: "Evidential Deep Learning to Quantify Classification Uncertainty"

shap

A game theoretic approach to explain the output of any machine learning model.

shapleylorenz

IN PROGRESS - after the paper "Shapley-Lorenz decompositions in eXplainable Artificial Intelligence" by Giudici and Raffinetti - 2020

workout

Training logs

xai-tutorials

Self-explanatory tutorials for different model-agnostic and model-specific XAI methods