AlexDuvalinho / geometric-gnnsLinks
List of Geometric GNNs for 3D atomic systems
☆119Updated last year
Alternatives and similar repositories for geometric-gnns
Users that are interested in geometric-gnns are comparing it to the libraries listed below
Sorting:
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Updated last year
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆60Updated 2 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆69Updated 2 years ago
- ☆60Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆173Updated last week
- Official implementation of pre-training via denoising for TorchMD-NET☆98Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆103Updated 10 months ago
- Papers about Structure-based Drug Design (SBDD)☆137Updated 3 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆61Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆79Updated last year
- Generative modeling of molecular dynamics trajectories☆185Updated last month
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆72Updated last month
- Trained caffe models☆97Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆202Updated 10 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆275Updated last year
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆214Updated 2 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆171Updated 2 years ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆283Updated 3 months ago
- ☆72Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆222Updated 7 months ago
- Efficient 3D molecular generation with flow-matching and Semla☆52Updated 5 months ago
- G-SchNet extension for SchNetPack☆63Updated last month
- EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric☆12Updated last year
- Official repository for MolCRAFT series☆135Updated 2 months ago
- A collection of QM data for training potential functions☆188Updated 10 months ago