datamol-io / graphium
Graphium: Scaling molecular GNNs to infinity.
☆214Updated last week
Alternatives and similar repositories for graphium:
Users that are interested in graphium are comparing it to the libraries listed below
- GEOM: Energy-annotated molecular conformations☆213Updated 2 years ago
- The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured …☆73Updated 6 months ago
- ☆193Updated 8 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆159Updated last year
- List of Geometric GNNs for 3D atomic systems☆99Updated 11 months ago
- ☆156Updated 11 months ago
- gRNAde: Geometric Deep Learning for 3D RNA inverse design☆169Updated 3 weeks ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆163Updated 2 years ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆221Updated 10 months ago
- A single model for all your molecular design tasks☆103Updated 2 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)☆188Updated 5 months ago
- molfeat - the hub for all your molecular featurizers☆198Updated 2 months ago
- All graph/GNN papers accepted at NeurIPS 2024.☆76Updated 3 months ago
- ☆165Updated 2 years ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆95Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆258Updated last year
- ☆122Updated last year
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆110Updated last year
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆281Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆88Updated last year
- Training neural network potentials☆364Updated this week
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆180Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆93Updated 2 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆91Updated 6 months ago
- Foster the development of impactful AI models in drug discovery.☆116Updated this week
- Baselines models for GuacaMol benchmarks☆137Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆318Updated 10 months ago
- Protein structure datasets for machine learning.☆105Updated 7 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆192Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆244Updated 3 months ago