TUM-DAML / gemnet_pytorch
GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
☆194Updated last year
Alternatives and similar repositories for gemnet_pytorch:
Users that are interested in gemnet_pytorch are comparing it to the libraries listed below
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆314Updated last year
- Training neural network potentials☆380Updated last week
- G-SchNet - a generative model for 3d molecular structures☆134Updated last year
- Workflow for creating and analyzing the Open Catalyst Dataset☆106Updated last month
- Neural Network Force Field based on PyTorch☆265Updated 3 weeks ago
- GEOM: Energy-annotated molecular conformations☆216Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 4 months ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆89Updated last year
- ☆165Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆259Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆48Updated 4 months ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆254Updated last month
- List of Geometric GNNs for 3D atomic systems☆103Updated last year
- An object-aware diffusion model for generating chemical reactions☆121Updated 9 months ago
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆88Updated 2 weeks ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆233Updated last month
- Build neural networks for machine learning force fields with JAX☆110Updated last month
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆108Updated 7 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆118Updated 9 months ago
- SchNet - a deep learning architecture for quantum chemistry☆245Updated 6 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆134Updated last year
- Converts an xyz file to an RDKit mol object☆262Updated last month
- Official implementation of pre-training via denoising for TorchMD-NET☆89Updated 2 years ago
- ☆156Updated 11 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆165Updated last year
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆165Updated 3 years ago
- ☆56Updated 3 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆80Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆147Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆70Updated 2 years ago