20171130 / NERFLinks
Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)
☆18Updated 4 years ago
Alternatives and similar repositories for NERF
Users that are interested in NERF are comparing it to the libraries listed below
Sorting:
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆63Updated last year
- ☆64Updated 4 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 3 years ago
- ☆30Updated last year
- ☆71Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆16Updated 5 years ago
- ☆64Updated 9 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆82Updated last year
- The implementation of Modof for Molecule Optimization☆30Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- ☆28Updated last year
- ☆60Updated 3 years ago
- ☆22Updated 2 years ago
- ☆45Updated 5 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆52Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- graph generative model for molecule☆40Updated 5 years ago
- ☆35Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- Code for Single-step Retrosynthesis model Retroprime☆40Updated 4 years ago
- ☆17Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆63Updated last month
- ☆26Updated last year
- ☆36Updated 6 months ago
- Transformer-based model for chemical reactions☆87Updated 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…☆57Updated 9 months ago