datamol-io / graphium
Graphium: Scaling molecular GNNs to infinity.
☆203Updated this week
Related projects ⓘ
Alternatives and complementary repositories for graphium
- The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured …☆68Updated 3 months ago
- GEOM: Energy-annotated molecular conformations☆203Updated 2 years ago
- List of Geometric GNNs for 3D atomic systems☆93Updated 8 months ago
- ☆183Updated 5 months ago
- gRNAde: Geometric Deep Learning for 3D RNA inverse design☆154Updated last month
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆154Updated last year
- ☆161Updated 2 years ago
- ☆154Updated 7 months ago
- Foster the development of impactful AI models in drug discovery.☆92Updated this week
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆159Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆112Updated 5 months ago
- ☆123Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆255Updated 9 months ago
- Baselines models for GuacaMol benchmarks☆135Updated 8 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆168Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)☆178Updated 2 months ago
- Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language☆91Updated last month
- Chemical-Reaction-Aware Molecule Representation Learning☆74Updated 2 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆102Updated last year
- molfeat - the hub for all your molecular featurizers☆188Updated last month
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆302Updated 6 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆48Updated last year
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆207Updated 3 months ago
- A single model for all your molecular design tasks☆86Updated last month
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆203Updated last year
- ATOM3D: tasks on molecules in three dimensions☆304Updated last year
- Awesome papers related to generative molecular modeling and design.☆298Updated 4 months ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆93Updated last year
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆200Updated 6 months ago