HannesStark / 3DInfomaxLinks
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
☆169Updated 2 years ago
Alternatives and similar repositories for 3DInfomax
Users that are interested in 3DInfomax are comparing it to the libraries listed below
Sorting:
- ☆164Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆200Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆233Updated 3 years ago
- ☆170Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆126Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆127Updated last month
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆159Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 4 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆126Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆194Updated 8 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆195Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆298Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆217Updated 4 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆72Updated last year
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆56Updated 2 years ago
- The official implementation of dual-view molecule pre-training.☆42Updated 3 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆116Updated last year
- 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
- ☆64Updated 4 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆294Updated last year
- ☆222Updated last year
- Chemical-Reaction-Aware Molecule Representation Learning☆80Updated 3 years ago
- List of Geometric GNNs for 3D atomic systems☆116Updated last year