A highly efficient implementation of Gaussian Processes in PyTorch

Inverse design of metasurface with non-local interations

JAX implementation of the Mistral 7b v0.2 model

Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium di…

Equinox implementation of llama3 and llama3.1

Dataset and code for "Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning"

Chemistry-aware active learning and virtual-curing workflow for BPA-free dental resin backbone discovery.