HannesStark / 3DInfomax
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
Related projects ⓘ
Alternatives and complementary repositories for 3DInfomax
- GEOM: Energy-annotated molecular conformations☆203Updated 2 years 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
- ☆154Updated 7 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆214Updated 9 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆102Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆264Updated 11 months ago
- List of Geometric GNNs for 3D atomic systems☆93Updated 8 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆103Updated last year
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆246Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- Papers about Structure-based Drug Design (SBDD)☆82Updated this week
- ☆161Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)☆178Updated 2 months ago
- Baselines models for GuacaMol benchmarks☆135Updated 8 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆68Updated 6 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆181Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆140Updated 2 years ago
- ☆181Updated 5 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆250Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆112Updated 5 months ago
- ☆134Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆126Updated last month
- The official implementation of dual-view molecule pre-training.☆39Updated 2 years ago
- ☆48Updated 2 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆81Updated 4 months ago
- An awesome & curated list of docking papers☆77Updated last month
- ☆62Updated last year
- ☆63Updated 3 years ago
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆89Updated last month