sparks-baird / dist-matrix
Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.
☆16Updated last year
Related projects: ⓘ
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆17Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆23Updated last year
- Repository of Quantum Datasets Publicly Available☆12Updated 2 weeks ago
- Jax / Haiku implementation of DimeNet++.☆16Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆36Updated last week
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆32Updated last week
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆16Updated 7 months ago
- Alchemical machine learning interatomic potentials☆12Updated 4 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆30Updated last year
- Higher order equivariant graph neural networks for 3D point clouds☆33Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆59Updated 11 months ago
- ☆35Updated 5 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆41Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆29Updated 6 months ago
- Moment Invariants Local Atomic Descriptor☆30Updated last month
- ☆10Updated last week
- ☆14Updated 3 years ago
- An implementation of SchNet in JAX and JAX-MD.☆16Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆18Updated 2 weeks ago
- ☆14Updated 4 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆40Updated 11 months ago
- A brain for self-driving laboratories☆25Updated 11 months ago
- ☆30Updated 4 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆28Updated last month
- N-Dimensional MD engine with symmetry group constraints written in C☆42Updated last month
- ☆17Updated 10 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆34Updated 3 months ago
- open data sets for machine learning pertaining to porous materials☆23Updated 9 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆35Updated last year