datamol-io / graphiumLinks
Graphium: Scaling molecular GNNs to infinity.
☆237Updated 6 months ago
Alternatives and similar repositories for graphium
Users that are interested in graphium are comparing it to the libraries listed below
Sorting:
- The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured …☆78Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆170Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆169Updated 2 years ago
- ☆171Updated 3 years ago
- ☆224Updated last year
- ☆124Updated 2 years ago
- ☆165Updated last year
- Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language☆106Updated last year
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆246Updated 5 months ago
- ALL Molecular ML papers from ICLR'25.☆43Updated 8 months ago
- It is a comprehensive resource hub compiling all graph papers accepted at the International Conference on Learning Representations (ICLR)…☆43Updated 9 months ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆97Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆276Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆220Updated 6 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆128Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆203Updated 3 years ago
- gRNAde: Geometric Deep Learning for 3D RNA inverse design (ICLR 2025 Spotlight)☆222Updated 8 months ago
- ATOM3D: tasks on molecules in three dimensions☆315Updated 2 years ago
- All graph/GNN papers accepted at NeurIPS 2024.☆84Updated last year
- Awesome papers related to generative molecular modeling and design.☆335Updated 4 months ago
- Collection of data sets of molecules for a validation of properties inference☆113Updated 7 years ago
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆299Updated last month
- Triplet Graph Transformer☆49Updated 2 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆301Updated 2 years ago
- A single model for all your molecular design tasks☆154Updated 2 months ago
- molfeat - the hub for all your molecular featurizers☆220Updated 6 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆313Updated last year
- Chemical-Reaction-Aware Molecule Representation Learning☆80Updated 3 years ago