sarpaykent / GotenNetLinks
[ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
☆43Updated 2 weeks ago
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”.☆60Updated 10 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 5 months ago
- Higher-order equivariant neural networks for charge density prediction in materials☆61Updated 6 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆124Updated 2 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆109Updated last month
- An object-aware diffusion model for generating chemical reactions☆137Updated last year
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 6 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆98Updated 2 months ago
- List of Geometric GNNs for 3D atomic systems☆115Updated last year
- G-SchNet extension for SchNetPack☆60Updated 9 months ago
- A collection of QM data for training potential functions☆180Updated 6 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 8 months ago
- A repository for implementing graph network models based on atomic structures.☆91Updated last year
- Official implementation of DeepDFT model☆82Updated 2 years ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆53Updated last year
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆64Updated 9 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆32Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfaces☆103Updated 3 weeks ago
- ☆59Updated 8 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆54Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆19Updated last year
- MACE-OFF23 models☆42Updated 6 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆46Updated 2 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆122Updated 4 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆249Updated 2 months ago