DiXue98 / PDVNLinks
The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)
☆27Updated last year
Alternatives and similar repositories for PDVN
Users that are interested in PDVN are comparing it to the libraries listed below
Sorting:
- ☆59Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆76Updated 11 months ago
- ☆69Updated last year
- Contains results and data from Augmented Transformer article☆37Updated 4 years ago
- ☆47Updated 6 months ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆55Updated 6 months ago
- Precise reaction atom-to-atom mapping with LocalMapper☆37Updated 3 months ago
- ☆27Updated 11 months ago
- ☆55Updated 3 years ago
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆23Updated last month
- Predicting Organic Reactivity with LocalTransform☆46Updated 3 months ago
- ☆23Updated last year
- ☆64Updated 4 years ago
- generative model for drug discovery☆63Updated this week
- Transformer-based model for chemical reactions☆81Updated 2 months ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆152Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆126Updated 2 years ago
- [NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"☆11Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆41Updated last year
- ☆34Updated last year
- ☆90Updated 2 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆23Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆163Updated last year
- Building-block and reaction-aware SAScore☆14Updated 4 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Official repository for MolCRAFT series☆104Updated this week
- A GFlowNet with a chemical synthesis action space.☆76Updated 5 months ago
- Modern Hopfield Network (MHN) for template relevance prediction☆45Updated last year