vsomnath / graphretroLinks
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
☆55Updated 2 years ago
Alternatives and similar repositories for graphretro
Users that are interested in graphretro are comparing it to the libraries listed below
Sorting:
- ☆64Updated 2 years ago
- ☆64Updated 4 years ago
- Predicting Organic Reactivity with LocalTransform☆48Updated 8 months ago
- ☆73Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆34Updated 3 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆102Updated last year
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆79Updated 2 years ago
- ☆27Updated 2 years ago
- ☆49Updated 3 years ago
- ☆60Updated 3 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆83Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- graph generative model for molecule☆40Updated 5 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆199Updated 9 months ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆94Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆59Updated 2 years ago
- Trained caffe models☆97Updated 2 years ago
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆40Updated 2 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Transformer-based model for chemical reactions☆90Updated 7 months ago
- Code for Single-step Retrosynthesis model Retroprime☆40Updated 4 years ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Updated 4 years ago