Jax / Haiku implementation of DimeNet++.
☆18Mar 31, 2022Updated 4 years ago
Alternatives and similar repositories for jax-dimenet
Users that are interested in jax-dimenet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- Stochastic Gradient MCMC for Jax☆20May 19, 2025Updated last year
- Public releases of the NeuralIL differentiable neural-network force field☆14Sep 10, 2024Updated 2 years ago
- Metadynamics code on the G-space.☆16Jan 14, 2026Updated 8 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆22May 7, 2025Updated last year
- ☆39Jan 31, 2022Updated 4 years ago
- EquiTriton is a project that seeks to implement high-performance kernels for commonly used building blocks in equivariant neural networks…☆75May 25, 2026Updated 4 months ago
- ☆19Feb 2, 2023Updated 3 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Feb 5, 2024Updated 2 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆108Sep 16, 2026Updated last week
- jax library for E3 Equivariant Neural Networks☆234Apr 1, 2026Updated 5 months ago
- ☆15Feb 17, 2025Updated last year
- ☆35Feb 12, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆52May 4, 2026Updated 4 months ago
- Ongoing project: a library for graph foundation model☆13Feb 7, 2024Updated 2 years ago
- A post-processing engine for particle simulations☆47May 22, 2026Updated 4 months ago
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- Training Neural Network potentials through customizable routines in JAX.☆73Updated this week
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 10 months ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆126Sep 9, 2026Updated 2 weeks ago
- Self-supervised neural nets to understand protein mutations☆40Jul 23, 2026Updated 2 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Robust NN MD simulator☆21Aug 3, 2023Updated 3 years ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆77Apr 5, 2026Updated 5 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 2 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- ☆24Mar 18, 2024Updated 2 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆222Apr 26, 2023Updated 3 years ago
- Materials for Graph Models and Graph Networks☆11Jul 6, 2018Updated 8 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 2 months ago
- Code for Neurips 2024 paper: "Pure Message Passing Can Estimate Common Neighbor for Link Prediction"☆17Oct 8, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Dec 1, 2022Updated 3 years ago
- clusterduck is a hydra launcher plugin for running jobs in batches on a SLURM cluster. It is intended for small tasks on clusters where j…☆15Jun 22, 2026Updated 3 months ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 5 months ago
- An overview of literature that discusses the use of machine learning for atomistic simulations☆44Apr 11, 2023Updated 3 years ago
- A flexible and performant framework for training machine learning potentials.☆38Updated this week
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆14Oct 27, 2015Updated 10 years ago
- ☆10Mar 31, 2023Updated 3 years ago