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

Neural Network Many-Body Wavefunction Reconstruction

🖼️ 𝖀𝖓𝖔𝖋𝖋𝖎𝖈𝖎𝖆𝖑 PyTorch implementation of "Learning Fine-grained Image Similarity with Deep Ranking" (arXiv:1404.4661)

Molecular structure optimizer

OpenFermion plugin to interface with the electronic structure package PySCF.

Lightweight library of stochastic gradient MCMC algorithms written in JAX.

Python energy landscape explorer

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Machine Learning Interatomic Potential Predictions

A Python 3 framework for Reservoir Computing with a scikit-learn-compatible API.

Simple viewer for ics in mutt

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

Laplace approximations in JAX.

Python-based Fermi-Löwdin orbital self-interaction-correction

My contributrion for the Festival of Science and Curiosity