agave233 / GeomGCLLinks
Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".
☆22Updated 3 years ago
Alternatives and similar repositories for GeomGCL
Users that are interested in GeomGCL are comparing it to the libraries listed below
Sorting:
- ☆56Updated last year
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆116Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- K-BERT for molecular property prediction.☆31Updated 3 years ago
- ☆67Updated 2 years ago
- ☆27Updated 2 years ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆47Updated 10 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- ☆47Updated 2 years ago
- ☆40Updated last year
- structure-based explanation methods☆28Updated last year
- MGA☆44Updated 4 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆64Updated 4 years ago
- ☆19Updated 10 months ago
- 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 ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- ☆143Updated 2 months ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Updated 8 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆116Updated last year
- ☆26Updated last year
- ☆10Updated 2 years ago
- Code for "FG-BERT: A Self-Supervised Molecular Representation Learning Method Based on Functional Groups"☆29Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆72Updated last year
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆126Updated 2 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆51Updated last year
- ☆48Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆194Updated 8 months ago
- Papers about Structure-based Drug Design (SBDD)☆127Updated last month
- 3D_Molecular_Generation☆100Updated 11 months ago