TUM-DAML / gemnet_pytorchLinks
GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
☆209Updated 2 years ago
Alternatives and similar repositories for gemnet_pytorch
Users that are interested in gemnet_pytorch are comparing it to the libraries listed below
Sorting:
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆330Updated last year
- G-SchNet - a generative model for 3d molecular structures☆142Updated 2 years ago
- Neural Network Force Field based on PyTorch☆279Updated 3 weeks ago
- GEOM: Energy-annotated molecular conformations☆230Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- List of Geometric GNNs for 3D atomic systems☆115Updated last year
- Workflow for creating and analyzing the Open Catalyst Dataset☆111Updated 6 months ago
- Training neural network potentials☆428Updated 2 months ago
- An object-aware diffusion model for generating chemical reactions☆137Updated last year
- SchNet - a deep learning architecture for quantum chemistry☆256Updated 6 years ago
- ☆169Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 3 years ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆284Updated 6 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated 10 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆267Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆142Updated 2 years ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆98Updated 2 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆316Updated last year
- ☆59Updated 8 months ago
- Converts an xyz file to an RDKit mol object☆272Updated 7 months ago
- Quantum deep field for molecule☆222Updated 4 years ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆197Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated last year
- A collection of QM data for training potential functions☆180Updated 6 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆43Updated 2 weeks ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆248Updated 6 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆122Updated 4 months ago
- ☆25Updated 2 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆155Updated 2 months ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆102Updated last year