Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
☆173Oct 8, 2023Updated 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)☆210Sep 20, 2022Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆537Feb 19, 2025Updated last year
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆315Nov 4, 2023Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 3 years ago
- ☆166Mar 14, 2024Updated last year
- GEOM: Energy-annotated molecular conformations☆240Apr 24, 2022Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆281Feb 10, 2024Updated 2 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 2 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆130Jul 29, 2021Updated 4 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆234Mar 10, 2023Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆424Jun 28, 2022Updated 3 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆384Feb 25, 2026Updated last week
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- ☆525Feb 23, 2022Updated 4 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆487Oct 27, 2024Updated last year
- Strategies for Pre-training Graph Neural Networks☆1,052Jul 29, 2023Updated 2 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- E(3) Steerable Graph Neural Network☆126Feb 10, 2023Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated last year
- active learning for accelerated high-throughput virtual screening☆201Jun 15, 2024Updated last year
- Python package for graph neural networks in chemistry and biology☆793Nov 1, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 4 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- ☆96Jun 14, 2025Updated 8 months ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆536Jun 17, 2023Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Graph Network for protein-protein interface☆121Mar 22, 2024Updated last year
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- Official Repository for the Uni-Mol Series Methods☆1,060May 29, 2025Updated 9 months ago
- Quantum deep field for molecule☆226Feb 20, 2021Updated 5 years ago
- ☆125Sep 16, 2023Updated 2 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 8 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Jul 27, 2023Updated 2 years ago
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆62Feb 16, 2023Updated 3 years ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Dec 8, 2023Updated 2 years ago
- A powerful and flexible machine learning platform for drug discovery☆1,567Aug 12, 2024Updated last year
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆352Oct 3, 2023Updated 2 years ago