yvquanli / TrimNetLinks
Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "
☆53Updated 2 years ago
Alternatives and similar repositories for TrimNet
Users that are interested in TrimNet are comparing it to the libraries listed below
Sorting:
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ☆67Updated 5 years ago
- a novel DTA predition method using graph neural network☆74Updated 2 years ago
- InterpretableDTIP☆20Updated 7 years ago
- ☆67Updated 3 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- generative model for drug discovery☆63Updated 3 weeks ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆157Updated 2 years ago
- Database of Interacting Protein Structures (DIPS)☆102Updated last year
- Baselines models for GuacaMol benchmarks☆141Updated last year
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- ☆76Updated last year
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- ☆169Updated 3 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆38Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 10 months ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- ☆47Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated 2 years ago
- ☆96Updated last month
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago