DiXue98 / PDVNLinks
The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)
☆31Updated last year
Alternatives and similar repositories for PDVN
Users that are interested in PDVN are comparing it to the libraries listed below
Sorting:
- ☆64Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆85Updated last year
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆165Updated 3 years ago
- ☆32Updated last year
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆58Updated last year
- Predicting Organic Reactivity with LocalTransform☆51Updated 10 months ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆27Updated 8 months ago
- ☆65Updated 4 years ago
- ☆57Updated 4 years ago
- Transformer-based model for chemical reactions☆93Updated 3 weeks ago
- ☆76Updated last year
- Official repository for MolCRAFT series☆141Updated 3 months ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Updated 3 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆47Updated 2 weeks ago
- NeurIPS 2023 paper: De novo Drug Design using Reinforcement Learning with Multiple GPT Agents☆38Updated last year
- Package for Retrosynthetic Planning☆184Updated last week
- ☆73Updated 2 years ago
- generative model for drug discovery☆64Updated 3 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆36Updated 3 years ago
- ☆73Updated last year
- ☆31Updated 6 months ago
- Simple User-Friendly Reaction Format☆18Updated last year
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆45Updated 2 years ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆33Updated last year
- [NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"☆12Updated 2 years ago
- ☆230Updated last year
- ☆23Updated 2 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆48Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Updated 2 years ago