sarpaykent / GotenNet
[ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
☆23Updated 3 weeks ago
Alternatives and similar repositories for GotenNet:
Users that are interested in GotenNet are comparing it to the libraries listed below
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆56Updated 6 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆48Updated last month
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆39Updated 4 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆20Updated 8 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆33Updated 4 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆27Updated 2 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- MACE-OFF23 models☆31Updated 2 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆19Updated 6 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆40Updated this week
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆46Updated last year
- Official implementation of DeepDFT model☆75Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆36Updated 10 months ago
- train and use graph-based ML models of potential energy surfaces☆85Updated last week
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 2 years ago
- ☆23Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 5 months ago
- ☆18Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆37Updated 2 months ago
- Algorithms to analyze and predict molecular structures☆17Updated 7 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆58Updated 5 months ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆18Updated 2 years ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆15Updated last year
- A repository for implementing graph network models based on atomic structures.☆76Updated 8 months ago
- Collection of tutorials to use the MACE machine learning force field.☆45Updated 7 months ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆13Updated 2 weeks ago
- ☆54Updated 3 weeks ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆49Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆91Updated this week