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:
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- generative model for drug discovery☆59Updated last year
- ☆67Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- ☆67Updated 4 years ago
- a novel DTA predition method using graph neural network☆74Updated 2 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- ☆167Updated 3 years ago
- ☆90Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- InterpretableDTIP☆20Updated 6 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Database of Interacting Protein Structures (DIPS)☆102Updated last year
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 9 months ago
- ☆57Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆155Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆68Updated last year
- ☆161Updated last year
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering System☆121Updated 11 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆77Updated 3 years ago
- ☆96Updated last month
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆168Updated last year
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆40Updated 2 years ago