antonknee/anisolv

Every model published in lab-cosmo/upet (the PET-MAD / UPET family), converted for pet-kokkos, a C++/Kokkos implementation of PET that runs without libtorch on CPUs and on NVIDIA and AMD GPUs.

UBio-MolFM is a foundation-model suite for molecular modeling, designed for bio-systems. This release, UBio-MolFM-V1.5 (Stage 3), is built on the E2Former-V2 linear-scaling equivariant transformer and is the checkpoint used for every simulation reported in UBio-MolFM: Enabling Biomolecular Dynamics…

This repository hosts JAX exports of MatterSim v1.0.0 for use with kUPS, a JAX-native molecular-simulation toolkit. Each artefact is a self-contained .zip containing the serialized JAX computation graph, the original model parameters, and the minimal metadata needed to run inference.

MACE-MH-1 is a foundation machine-learning interatomic potential (MLIP) that bridges molecular, surface, and materials chemistry through cross-domain learning:

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.