sarpaykent / GotenNetLinks
[ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
☆61Updated 4 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
- An object-aware diffusion model for generating chemical reactions☆143Updated 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☆58Updated 4 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Updated 11 months ago
- Build neural networks for machine learning force fields with JAX☆132Updated 8 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆197Updated last week
- G-SchNet extension for SchNetPack☆64Updated 2 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆61Updated this week
- Multi-modal conditioning diffusion model for MOFs generation☆42Updated 2 months ago
- A collection of QM data for training potential functions☆190Updated 11 months ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆60Updated 2 years ago
- A repository for implementing graph network models based on atomic structures.☆104Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆40Updated last year
- Flow matching for accelerated simulation of atomic transport☆56Updated 3 months ago
- ☆22Updated 8 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆132Updated last year
- ☆60Updated last year
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆215Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- train and use graph-based ML models of potential energy surfaces☆121Updated last month
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆147Updated 9 months ago
- A text-guided diffusion model for crystal structure generation☆74Updated 8 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆28Updated last year
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Updated 10 months ago
- AI for crystal materials☆112Updated last week
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆16Updated 2 years ago