sarpaykent / GotenNetLinks
[ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
☆57Updated 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”.☆61Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆56Updated 2 months ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- An object-aware diffusion model for generating chemical reactions☆141Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- G-SchNet extension for SchNetPack☆63Updated 3 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆127Updated 6 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆67Updated 9 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆39Updated 9 months ago
- ☆60Updated last year
- Flow matching for accelerated simulation of atomic transport☆51Updated last month
- A collection of QM data for training potential functions☆186Updated 9 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆161Updated 2 weeks ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆53Updated 2 weeks ago
- A repository for implementing graph network models based on atomic structures.☆96Updated last year
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆108Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated 11 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆135Updated 7 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆57Updated 2 months ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆21Updated last year
- ☆153Updated last year
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆68Updated last year
- train and use graph-based ML models of potential energy surfaces☆114Updated this week
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆129Updated last year
- Efficient 3D molecular generation with flow-matching and Semla☆50Updated 4 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆170Updated 3 months ago