theochem / procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
☆109Updated this week
Related projects: ⓘ
- Distance-based Analysis of DAta-manifolds in python☆103Updated this week
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆64Updated 3 years ago
- ☆40Updated 2 years ago
- Lie Algebra Convolutional Network implementation☆42Updated 2 years ago
- Running PDEs on graph☆27Updated last year
- Codebase for Cormorant Neural Networks☆59Updated 2 years ago
- ☆16Updated 2 years ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆78Updated 2 weeks ago
- Euclidean Neural Networks☆188Updated 3 years ago
- Library for diffusion maps☆46Updated 2 years ago
- Turning SymPy expressions into PyTorch modules.☆139Updated last year
- ☆62Updated last year
- (NeurIPS 2022) Fast Bayesian Inference with Batch Bayesian Quadrature via Kernel Recombination☆16Updated 10 months ago
- C++/CUDA library for SO(3) equivariant operations☆19Updated last week
- Pytorch differentiable molecular dynamics☆168Updated 2 years ago
- Differentiable scientific computing library☆136Updated last month
- Computations involving Lie groups and harmonic analysis☆190Updated last month
- ☆13Updated this week
- SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.☆22Updated 5 months ago
- Invariant representation learning from imaging and spectral data☆45Updated 7 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆30Updated last year
- Tools for building equivariant polynomials on reductive Lie groups.☆26Updated last year
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆59Updated last year
- Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.☆39Updated 3 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 2 years ago
- Code used by the "Clifford Group Equivariant Neural Networks" paper.☆68Updated 3 months ago
- jax library for E3 Equivariant Neural Networks☆175Updated last month
- Equivariant Mesh Attention Networks☆21Updated 2 years ago
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆124Updated 2 years ago
- ☆13Updated 3 years ago