lihan97 / KPGTLinks
codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
☆116Updated last year
Alternatives and similar repositories for KPGT
Users that are interested in KPGT are comparing it to the libraries listed below
Sorting:
- ☆58Updated last year
- Interpretable bilinear attention network with domain adaptation improves drug-target prediction.☆132Updated 2 years ago
- ☆47Updated 2 years ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Updated 3 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆201Updated 3 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆126Updated 2 years ago
- ☆40Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- ☆186Updated 2 years ago
- HyperAttentionDTI: improving drug–protein interaction prediction by sequence-based deep learning with attention mechanism. This repositor…☆44Updated 4 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆301Updated 2 years ago
- ☆26Updated last year
- Papers about Structure-based Drug Design (SBDD)☆132Updated 2 months ago
- 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
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆104Updated 5 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- ☆93Updated 2 years ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆49Updated 10 months ago
- ☆51Updated 5 years ago
- ☆142Updated 3 months ago
- SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction (Briefings in Bioinformatics 2023)☆55Updated last year
- The official codes and implementations of HimGNN model in paper:"HimGNN:a novel hierarchical molecular representations learning framewor…☆22Updated 2 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆117Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆161Updated 3 years ago
- ☆64Updated 4 years ago
- K-BERT for molecular property prediction.☆31Updated 3 years ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆116Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 9 months ago
- a novel DTA predition method using graph neural network☆76Updated 2 years ago