Hanjun-Dai / GLNLinks
Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
☆129Updated 2 years ago
Alternatives and similar repositories for GLN
Users that are interested in GLN are comparing it to the libraries listed below
Sorting:
- ☆64Updated 4 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆157Updated 2 years ago
- ☆84Updated 7 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- Baselines models for GuacaMol benchmarks☆141Updated last year
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆152Updated 3 years ago
- Contains results and data from Augmented Transformer article☆38Updated 5 years ago
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Updated 6 years ago
- ☆67Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- ☆70Updated last year
- ☆67Updated 5 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆140Updated 2 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆61Updated 2 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆153Updated 6 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 10 months ago
- generative model for drug discovery☆63Updated 3 weeks ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- ☆48Updated 3 years ago
- Predicting Organic Reactivity with LocalTransform☆47Updated 4 months ago
- Chemical-Reaction-Aware Molecule Representation Learning☆79Updated 3 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆50Updated 2 years ago
- ☆59Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ☆76Updated last year
- ☆169Updated 3 years ago
- MCMG_V1☆75Updated 2 years ago
- Transformer-based model for chemical reactions☆81Updated 3 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago