AlexDuvalinho / geometric-gnnsLinks
List of Geometric GNNs for 3D atomic systems
☆115Updated 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☆122Updated last year
- GEOM: Energy-annotated molecular conformations☆229Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆65Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆72Updated 9 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆42Updated this week
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆204Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆82Updated 6 months ago
- An object-aware diffusion model for generating chemical reactions☆134Updated last year
- ☆59Updated 8 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆59Updated 9 months ago
- G-SchNet - a generative model for 3d molecular structures☆141Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆120Updated 8 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆266Updated last year
- G-SchNet extension for SchNetPack☆60Updated 9 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 2 months ago
- Generative modeling of molecular dynamics trajectories☆162Updated 4 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated last year
- ☆161Updated last year
- Triplet Graph Transformer☆47Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆188Updated 5 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆115Updated last month
- A collection of QM data for training potential functions☆179Updated 5 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆212Updated 2 months ago
- Trained caffe models☆94Updated last year
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆25Updated last month
- Pose checks for 3D Structure-based Drug Design methods☆88Updated 9 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆80Updated 2 months ago