tummfm / jax-dimenetLinks
Jax / Haiku implementation of DimeNet++.
☆18Updated 3 years ago
Alternatives and similar repositories for jax-dimenet
Users that are interested in jax-dimenet are comparing it to the libraries listed below
Sorting:
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆32Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- ☆23Updated last year
- Repository of Quantum Datasets Publicly Available☆49Updated last month
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- ☆22Updated 2 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 2 years ago
- Robust NN MD simulator☆20Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 4 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆108Updated 2 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆74Updated 3 months ago
- Force-field-enhanced Neural Networks optimized library☆57Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆40Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆18Updated 3 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆72Updated 4 years ago
- Build neural networks for machine learning force fields with JAX☆123Updated 2 months ago
- High-performance operations for neural network potentials☆93Updated 5 months ago
- train and use graph-based ML models of potential energy surfaces☆99Updated last week
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 7 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆80Updated 2 weeks ago
- Training Neural Network potentials through customizable routines in JAX.☆41Updated this week
- G-SchNet extension for SchNetPack☆60Updated 8 months ago