MAterials Simulation Toolkit for Machine Learning (MAST-ML)

Interaction Fingerprints for protein-ligand complexes and more

Things that you should (and should not) do in your Materials Informatics research.

Lightning-UQ-Box: Uncertainty Quantification for Neural Networks with PyTorch and Lightning

Official PyTorch implementation for the paper "CARD: Classification and Regression Diffusion Models"

Explainer for black box models that predict molecule properties

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

Official implementation of "Gradient Boosted and Statistical Feature Selection Pipeline for Materials Property Predictions"

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…

Evidential Deep Learning in PyTorch

PyTorch implementation of "Weight Uncertainty in Neural Networks"

Laplace approximations for Deep Learning.

Uncertainty Toolbox: a Python toolbox for predictive uncertainty quantification, calibration, metrics, and visualization

A Python Package to Tackle the Curse of Imbalanced Datasets in Machine Learning

Applicability domains for cheminformatics models

Practical Cheminformatics Tutorials

The official code repository for the second edition of the O'Reilly book Generative Deep Learning: Teaching Machines to Paint, Write, Compose and Play.

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Refined and extended version of ChemTS

PDBFixer fixes problems in PDB files

Molecular Processing Made Easy.

Molecule Validation and Standardization

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data