[ICLR 2024] Official Implementation of Long-Short-Range Message-Passing
☆19Sep 7, 2025Updated last year
Alternatives and similar repositories for LSR-MP
Users that are interested in LSR-MP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Oct 29, 2024Updated last year
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Oct 21, 2023Updated 2 years ago
- ☆13May 28, 2026Updated 3 months ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Aug 13, 2026Updated last month
- Steerable E(3) GNN in jax☆24Oct 1, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆27Dec 8, 2022Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆52May 4, 2026Updated 4 months ago
- AI-powered ab initio biomolecular dynamics simulation☆582Feb 18, 2025Updated last year
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Oct 9, 2023Updated 2 years ago
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 11 months ago
- ☆22May 7, 2025Updated last year
- Data and code for graph neural network accelerated molecular dynamics☆44Feb 15, 2022Updated 4 years ago
- ☆25Nov 1, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆14Jun 27, 2025Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆35Aug 13, 2026Updated last month
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- ☆15Jul 21, 2026Updated last month
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 3 years ago
- ☆15Jul 13, 2025Updated last year
- ☆13Jul 22, 2025Updated last year
- ☆16Feb 9, 2026Updated 7 months ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Aug 3, 2021Updated 5 years ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Probabilistic machine learning for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data☆14May 19, 2026Updated 4 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 4 years ago
- Force-field-enhanced Neural Networks optimized library☆89Jun 29, 2026Updated 2 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated 2 years ago
- ☆25Nov 1, 2024Updated last year
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Aug 9, 2022Updated 4 years ago
- ☆18Mar 17, 2025Updated last year
- 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.
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- ☆13Apr 2, 2025Updated last year
- A benchmark for Large Atomistic Models☆20Updated this week
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆222Apr 26, 2023Updated 3 years ago
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- ☆140May 3, 2026Updated 4 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆43Sep 6, 2026Updated 2 weeks ago