zhang-xuan1314 / ABC-NetLinks
ABC-Net for molecular image recognition
☆17Updated 3 years ago
Alternatives and similar repositories for ABC-Net
Users that are interested in ABC-Net are comparing it to the libraries listed below
Sorting:
- ☆23Updated last year
- ☆64Updated 2 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆35Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 8 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆75Updated 6 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- ☆50Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- ☆74Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆103Updated last year
- Precise reaction atom-to-atom mapping with LocalMapper☆45Updated 8 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- ☆23Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆63Updated 2 years ago
- ☆25Updated 6 months ago
- Given an image of a molecule create a smiles or mol represenatation.☆25Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆82Updated last week
- ☆22Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆56Updated this week
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆29Updated 2 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆57Updated 2 years ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆12Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- ☆32Updated last year