HannesStark / 3DInfomaxLinks
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
Alternatives and similar repositories for 3DInfomax
Users that are interested in 3DInfomax are comparing it to the libraries listed below
Sorting:
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆204Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- ☆165Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆163Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆128Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆147Updated 2 years ago
- ☆171Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆131Updated 3 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆199Updated 9 months ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆129Updated last year
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆171Updated 4 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆120Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years ago
- ☆187Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆302Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆76Updated last year
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆57Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆220Updated 6 months ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- ☆64Updated 4 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆81Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- ☆96Updated 5 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆276Updated last year
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆55Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year