DiXue98 / PDVNLinks
The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)
☆28Updated last year
Alternatives and similar repositories for PDVN
Users that are interested in PDVN are comparing it to the libraries listed below
Sorting:
- ☆63Updated last year
- ☆71Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆82Updated last year
- ☆30Updated last year
- Predicting Organic Reactivity with LocalTransform☆48Updated 7 months ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- ☆57Updated 3 years ago
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆26Updated 4 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…☆57Updated 9 months ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Updated 2 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆44Updated 7 months ago
- NeurIPS 2023 paper: De novo Drug Design using Reinforcement Learning with Multiple GPT Agents☆36Updated last year
- ☆64Updated 4 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆155Updated 3 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated 2 years ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆32Updated last year
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆24Updated last year
- ☆22Updated 2 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 3 years ago
- A GFlowNet with a chemical synthesis action space.☆97Updated 8 months ago
- ☆28Updated last year
- Modern Hopfield Network (MHN) for template relevance prediction☆46Updated 2 years ago
- ☆64Updated 9 months ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆23Updated 8 months ago
- Retrosynthesis Prediction with an Iterative String Editing Model☆25Updated 10 months ago
- Simple User-Friendly Reaction Format☆18Updated last year
- Building-block and reaction-aware SAScore☆17Updated 7 months ago
- ☆69Updated 2 years ago
- [NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"☆11Updated last year
- Transformer-based model for chemical reactions☆87Updated 6 months ago