kamikaze0923 / jtvaeLinks
Junctional Tree Variational Auto-encoder
☆23Updated 5 years ago
Alternatives and similar repositories for jtvae
Users that are interested in jtvae are comparing it to the libraries listed below
Sorting:
- ☆64Updated 4 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 10 months ago
- ☆47Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆139Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆156Updated 2 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆37Updated 3 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 10 months ago
- ☆76Updated last year
- ☆67Updated 4 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆114Updated 10 months ago
- ☆186Updated 2 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆41Updated last year
- ☆25Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆126Updated 2 years ago
- ☆168Updated 3 years ago
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆37Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- ☆49Updated 4 years ago
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆119Updated 7 months ago
- ☆53Updated 11 months ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆48Updated 2 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆34Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆70Updated last year
- ☆67Updated 3 years ago