arthurkosmala / EwaldMPLinks
Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
☆50Updated 2 years ago
Alternatives and similar repositories for EwaldMP
Users that are interested in EwaldMP are comparing it to the libraries listed below
Sorting:
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 7 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 4 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 2 years ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆46Updated last year
- G-SchNet extension for SchNetPack☆60Updated 8 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆108Updated 2 weeks ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 5 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆18Updated 3 months ago
- Build neural networks for machine learning force fields with JAX☆123Updated 2 months ago
- Higher-order equivariant neural networks for charge density prediction in materials☆59Updated 5 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆42Updated last week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 2 years ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆59Updated 9 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- Force-field-enhanced Neural Networks optimized library☆57Updated this week
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆40Updated 2 years ago
- ☆23Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆18Updated last year
- train and use graph-based ML models of potential energy surfaces☆99Updated last week
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Equivariant machine learning interatomic potentials in JAX.☆74Updated 3 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆23Updated 5 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆32Updated last year