biomed-AI / MolRep
MolRep: A Deep Representation Learning Library for Molecular Property Prediction
☆127Updated 5 months ago
Alternatives and similar repositories for MolRep:
Users that are interested in MolRep are comparing it to the libraries listed below
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆180Updated 2 years ago
- ☆45Updated last year
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆100Updated 5 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆110Updated last year
- ☆63Updated 3 years ago
- ☆176Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆145Updated 2 years ago
- ☆165Updated 2 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆76Updated 2 years ago
- a novel DTA predition method using graph neural network☆74Updated last year
- ☆75Updated last year
- ☆66Updated 4 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆159Updated last year
- InterpretableDTIP☆19Updated 6 years ago
- GEOM: Energy-annotated molecular conformations☆213Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆65Updated 9 months ago
- ☆44Updated 4 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆264Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆244Updated 3 months ago
- SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction (Briefings in Bioinformatics 2023)☆52Updated 8 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆77Updated 9 months ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆37Updated 3 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆116Updated last year
- ☆46Updated 5 months ago
- Interpretable bilinear attention network with domain adaptation improves drug-target prediction.☆114Updated 2 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆61Updated last year
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆198Updated 2 years ago
- ☆62Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆93Updated 2 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆88Updated last year