sarpaykent / GotenNetLinks
[ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
☆39Updated last month
Alternatives and similar repositories for GotenNet
Users that are interested in GotenNet are comparing it to the libraries listed below
Sorting:
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆59Updated 8 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 8 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆51Updated 4 months ago
- An object-aware diffusion model for generating chemical reactions☆132Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆105Updated last week
- Build neural networks for machine learning force fields with JAX☆121Updated last month
- List of Geometric GNNs for 3D atomic systems☆113Updated last year
- Higher-order equivariant neural networks for charge density prediction in materials☆59Updated 4 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- A collection of QM data for training potential functions☆176Updated 4 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- G-SchNet extension for SchNetPack☆59Updated 8 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆31Updated 5 months ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆37Updated 5 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆121Updated 3 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆43Updated last month
- A repository for implementing graph network models based on atomic structures.☆85Updated 11 months ago
- ☆56Updated 7 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆15Updated last year
- ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…☆26Updated 8 months ago
- train and use graph-based ML models of potential energy surfaces☆99Updated 2 weeks ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 6 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆239Updated last month
- Higher order equivariant graph neural networks for 3D point clouds☆40Updated 2 years ago
- Official implementation of DeepDFT model☆80Updated 2 years ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆98Updated last month
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆22Updated 10 months ago
- MACE-OFF23 models☆40Updated 5 months ago