Machine Learning Friction Tensors with ACE

GitHub Documentation Article

Equivariant Atomic Cluster Expansion

GitHub Documentation

A Julia implementation of the Block-Gibbs sampler of Johndrow et al, 2020 for posterior sampling of a Bayesian Linear regression model with a Horseshoe prior. 

GitHub

A minimal yet extendable python implementation of molecular dynamics integration and sampling methods intended for prototyping and teaching purposes. The repository contains the main package MiniMD.py as well as five Jupyter notebooks with exercises. This code was written in preparation of a 1-week summer school course at Peking University on Molecular Dynamics: Deterministic and Stochastic Methods for which I lead the practical sessions. 

GitHub

Hyperactive Learning (HAL) Python interface for building Atomic Cluster Expansion potentials.

GitHub Article

Machine Learning Interatomic Potentials with the Atomic Cluster Expansion in Julia.

GitHub Documentation Article

Julia code used to generate the figures in our work on Posterior Computation with the Gibbs Zig-Zag Sampler.

GitHub Article

Julia code used to generate the figures in our work on Efficient posterior sampling for high-dimensional imbalanced logistic regression.

GitHub Article