sarpaykent / GotenNetLinks
[ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
☆60Updated 3 months 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”.☆62Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆61Updated 2 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆57Updated 4 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- Build neural networks for machine learning force fields with JAX☆132Updated 8 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Updated 11 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆42Updated 2 months ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆113Updated 3 months ago
- G-SchNet extension for SchNetPack☆64Updated 2 months ago
- Flow matching for accelerated simulation of atomic transport☆56Updated 3 months ago
- A collection of QM data for training potential functions☆190Updated 11 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆40Updated 11 months ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆60Updated 2 years ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆23Updated last year
- A repository for implementing graph network models based on atomic structures.☆103Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85Updated 3 years ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆27Updated last year
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆143Updated 9 months ago
- ☆60Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆197Updated last week
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 3 years ago
- Official implementation of DeepDFT model☆87Updated 2 years ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆68Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆133Updated last year
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆16Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year