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☆31Updated last year
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- ☆23Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- ☆21Updated 3 weeks ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated last week
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆33Updated 5 months ago
- Training Neural Network potentials through customizable routines in JAX.☆26Updated 2 weeks ago
- Higher order equivariant graph neural networks for 3D point clouds☆38Updated last year
- Repository of Quantum Datasets Publicly Available☆48Updated 2 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆47Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆72Updated last month
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆13Updated last month
- MACE-OFF23 models☆33Updated 4 months ago
- Compute neighbor lists for atomistic systems☆53Updated 2 weeks ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 3 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 years ago
- ☆21Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated this week
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆50Updated 2 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 10 months ago
- ☆25Updated last year