yuyangw / MolCLRLinks
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
☆304Updated 2 years ago
Alternatives and similar repositories for MolCLR
Users that are interested in MolCLR 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)☆207Updated 3 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆128Updated 2 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆171Updated 2 years ago
- ☆188Updated 2 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆120Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆376Updated 5 months ago
- ☆171Updated 3 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆219Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆164Updated 3 years ago
- Interpretable bilinear attention network with domain adaptation improves drug-target prediction.☆134Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆312Updated last year
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆126Updated 2 years ago
- ☆279Updated 8 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆311Updated last month
- MoFlow: an invertible flow model for generating molecular graphs☆147Updated 2 years ago
- ☆163Updated 2 years ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆216Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆335Updated 4 months ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆307Updated 6 months ago
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆285Updated 4 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆416Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆135Updated 3 months ago
- Repository for MolFormer☆367Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆271Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years ago
- ☆47Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆348Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆367Updated 2 years ago