PaiNN in jax
☆11Jan 14, 2025Updated last year
Alternatives and similar repositories for painn-jax
Users that are interested in painn-jax are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Steerable E(3) GNN in jax☆24Oct 1, 2023Updated 2 years ago
- E(n) Equivariant GNN in jax☆14Aug 31, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 2 months ago
- A repo for transferable sampling of molecular systems☆41Mar 27, 2026Updated 3 weeks 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.
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆43Mar 1, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆19Nov 16, 2025Updated 5 months ago
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆16May 1, 2025Updated 11 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Aug 9, 2022Updated 3 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- DeePMD-kit plugin for various graph neural network models☆54Updated this week
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆36Mar 23, 2026Updated 3 weeks ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆14Sep 19, 2024Updated last year
- Run OpenMM with forces provided by any Python program☆40Dec 25, 2024Updated last year
- ☆10Mar 31, 2023Updated 3 years ago
- ☆22May 7, 2025Updated 11 months ago
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated 2 weeks ago
- Boltz-2 implementation for inference on Tenstorrent hardware☆85Updated this week
- Beginner-friendly serverless LLM deployment with Replicate & fly.io☆13Sep 3, 2023Updated 2 years ago
- Pure C implementation of e3nn☆24Mar 17, 2025Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆12Dec 13, 2023Updated 2 years ago
- ☆26Jul 30, 2025Updated 8 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 6 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆48Updated this week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆208Feb 16, 2026Updated 2 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- eXtended Equivairant Graph Neural Network☆15Jul 23, 2025Updated 8 months ago
- Probabilistic Multi-Parameter Optimization (pMPO)☆17Apr 7, 2017Updated 9 years ago
- ☆13Feb 11, 2025Updated last year
- ☆21Nov 29, 2021Updated 4 years ago
- Implementation of various equivariant models in JAX☆19Apr 12, 2024Updated 2 years ago