SY575 / CMPNNLinks
☆76Updated last year
Alternatives and similar repositories for CMPNN
Users that are interested in CMPNN are comparing it to the libraries listed below
Sorting:
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 11 months ago
- ☆64Updated 4 years ago
- ☆67Updated 5 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆38Updated 3 years ago
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering System☆122Updated last year
- ☆47Updated last year
- ☆186Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- a novel DTA predition method using graph neural network☆74Updated 2 years ago
- ☆53Updated last year
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆115Updated 11 months ago
- Chemical-Reaction-Aware Molecule Representation Learning☆80Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆158Updated 2 years ago
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 3 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- ☆96Updated 2 months ago
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆40Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- ☆58Updated 2 years ago
- semi-supervised learning for molecular property prediction☆51Updated 4 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated 2 years ago
- ☆48Updated 3 years ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆104Updated 4 years ago
- ☆50Updated 4 years ago
- ☆59Updated last year
- generative model for drug discovery☆64Updated last month
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated 11 months ago