TUM-DAML / MAGNetLinks
Official Implementation of the Paper "MAGNet: Motif-Agnostic Generation of Molecules from Shapes"
☆15Updated 2 years ago
Alternatives and similar repositories for MAGNet
Users that are interested in MAGNet are comparing it to the libraries listed below
Sorting:
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆179Updated last month
- Starting point for GNN research projects: implementation of baseline GNNs on standard datasets together with hyperparameter tuning and ev…☆10Updated last year
- Tokenizer for chemnical SMILES and SELFIES for use in transformers models.☆26Updated 5 months ago
- GEOM: Energy-annotated molecular conformations☆239Updated 3 years ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆40Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆93Updated last year
- ☆230Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆279Updated last year
- A GFlowNet with a chemical synthesis action space.☆114Updated last year
- A collection of QM data for training potential functions☆190Updated 11 months ago
- Boltzmann Generators and Normalizing Flows in PyTorch☆187Updated 2 years ago
- Training neural network potentials☆464Updated last week
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆104Updated last year
- Graphium: Scaling molecular GNNs to infinity.☆240Updated 9 months ago
- Efficient 3D molecular generation with flow-matching and Semla☆52Updated 6 months ago
- A Library for Gaussian Processes in Chemistry☆249Updated last year
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆215Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆82Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆274Updated last year
- A single model for all your molecular design tasks☆168Updated 4 months ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆265Updated 9 months ago
- A repo for transferable sampling of molecular systems☆36Updated last month
- Foster the development of impactful AI models in drug discovery.☆139Updated 5 months ago
- Generative modeling of molecular dynamics trajectories☆191Updated 2 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- ☆165Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆103Updated 8 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆228Updated 8 months ago
- ALL Molecular ML papers from ICLR'25.☆44Updated 10 months ago