yvquanli / TrimNetLinks
Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "
☆57Updated 2 years ago
Alternatives and similar repositories for TrimNet
Users that are interested in TrimNet are comparing it to the libraries listed below
Sorting:
- ☆69Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆163Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆67Updated 5 years ago
- InterpretableDTIP☆20Updated 7 years ago
- a novel DTA predition method using graph neural network☆75Updated 2 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- Baselines models for GuacaMol benchmarks☆143Updated last year
- ☆165Updated last year
- 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
- generative model for drug discovery☆64Updated last month
- ☆171Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆81Updated 3 years ago
- ☆77Updated 2 years ago
- ☆51Updated 5 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Junctional Tree Variational Auto-encoder☆26Updated 5 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆147Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 5 years ago
- ☆98Updated 5 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- Database of Interacting Protein Structures (DIPS)☆102Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year