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...Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU.

...In addition, it consists of easy-to-use mini-batch loaders for operating on many small and single giant graphs, multi GPU-support, DataPipe support, distributed graph learning via Quiver, a large number of common benchmark datasets (based on simple interfaces to create your own), the GraphGym experiment manager, and helpful transforms, both for learning on arbitrary graphs as well as on 3D meshes or point clouds. All it takes is 10-20 lines of code to get started with training a GNN model (see the next section for a quick tour).

Neural Tangents is a high-level neural network API for specifying complex, hierarchical models at both finite and infinite width, built in Python on top of JAX and XLA. It lets researchers define architectures from familiar building blocks—convolutions, pooling, residual connections, and nonlinearities—and obtain not only the finite network but also the corresponding Gaussian Process (GP) kernel of its infinite-width limit. With a single specification, you can compute NNGP and NTK kernels,...