HannesStark / 3DInfomaxLinks
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
☆168Updated last year
Alternatives and similar repositories for 3DInfomax
Users that are interested in 3DInfomax are comparing it to the libraries listed below
Sorting:
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆118Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆190Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆224Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆112Updated 5 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- ☆159Updated last year
- List of Geometric GNNs for 3D atomic systems☆106Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 8 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆262Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- ☆166Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆166Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆281Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆56Updated 10 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆309Updated last year
- Baselines models for GuacaMol benchmarks☆139Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆104Updated 11 months ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆51Updated last year
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆168Updated 2 years ago
- The official implementation of dual-view molecule pre-training.☆41Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆334Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆152Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆262Updated last year
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆111Updated 8 months ago
- MoFlow: an invertible flow model for generating molecular graphs☆137Updated 2 years ago
- ☆65Updated 4 years ago
- ☆209Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆202Updated 8 months ago
- Official repository for MolCRAFT series☆89Updated last week