AlexDuvalinho / geometric-gnnsLinks
List of Geometric GNNs for 3D atomic systems
☆110Updated 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☆120Updated last year
- GEOM: Energy-annotated molecular conformations☆227Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆90Updated 2 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆64Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆114Updated 6 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆60Updated 11 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 7 months ago
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆72Updated 7 months ago
- A GFlowNet with a chemical synthesis action space.☆62Updated 4 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆201Updated 2 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆57Updated 8 months ago
- ☆160Updated last year
- ☆56Updated 6 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆268Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆265Updated last year
- ☆152Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆168Updated last year
- Generative modeling of molecular dynamics trajectories☆156Updated 2 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆206Updated 3 weeks ago
- ☆213Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆185Updated 10 months ago
- A single model for all your molecular design tasks☆126Updated 6 months ago
- An object-aware diffusion model for generating chemical reactions☆131Updated last year
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆36Updated 3 weeks ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆99Updated 10 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆90Updated 3 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆119Updated 2 years ago
- Official repository for MolCRAFT series☆96Updated 2 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆188Updated last month