SOBER

Fast Bayesian optimization, quadrature, inference over arbitrary domain with GPU parallel acceleration

BASQ

(NeurIPS 2022) Fast Bayesian Inference with Batch Bayesian Quadrature via Kernel Recombination

XRDidentifier

Pytorch implementation of XRD spectral identification from COD database

BanditMaterialsExplorer

Bandit Optimization algorithms for materials exploration

AdaBatAL

(AISTATS 2024) "Adaptive Batch Sizes for Active Learning: A Probabilistic Numerics Approach"