TUM-DAML / gemnet_pytorchLinks
GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
☆200Updated 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…☆322Updated last year
- Training neural network potentials☆406Updated 3 weeks ago
- Neural Network Force Field based on PyTorch☆271Updated last month
- G-SchNet - a generative model for 3d molecular structures☆135Updated 2 years ago
- ☆166Updated 3 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆108Updated 3 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 7 months ago
- List of Geometric GNNs for 3D atomic systems☆106Updated last year
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆96Updated last year
- GEOM: Energy-annotated molecular conformations☆224Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆262Updated last year
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆267Updated 3 months ago
- SchNet - a deep learning architecture for quantum chemistry☆248Updated 6 years ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆95Updated last week
- An object-aware diffusion model for generating chemical reactions☆126Updated last year
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆239Updated 3 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆115Updated last month
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆56Updated 7 months ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆166Updated 3 years ago
- Build neural networks for machine learning force fields with JAX☆119Updated 3 weeks ago
- Converts an xyz file to an RDKit mol object☆271Updated 4 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆295Updated 9 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆120Updated 11 months ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆191Updated 2 years ago
- A collection of QM data for training potential functions☆172Updated 3 months ago
- ☆56Updated 5 months ago
- OpenMM plugin to define forces with neural networks☆199Updated 3 months ago
- ☆159Updated last year
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆148Updated last year
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆270Updated last month