Kohulan / DECIMER-Image-to-SMILES
The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition
☆82Updated 3 years ago
Related projects: ⓘ
- ☆108Updated last year
- Chemical structure detection and segmentation tool for Journal articles.☆78Updated last month
- RDKit related blog posts, notebooks, and data.☆115Updated last month
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆72Updated 3 months ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆47Updated 2 weeks ago
- ☆42Updated 2 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆130Updated 3 years ago
- A python package for chemical space visualization.☆109Updated 2 months ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆53Updated 5 years ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆44Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆65Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆141Updated last year
- DECIMER: Deep Learning for Chemical Image Recognition using Efficient-Net V2 + Transformer☆182Updated last week
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆87Updated 4 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆66Updated 2 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆153Updated 3 years ago
- ☆93Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- This repository contains the code for https://decimer.ai☆35Updated 10 months ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆81Updated 3 months ago
- Transformer based SMILES to IUPAC Translator☆125Updated last month
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 5 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆162Updated 5 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- ☆125Updated 3 years ago
- This repository contains the information related to the benchmark study on openly available OCSR tools☆33Updated 3 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆29Updated 2 years ago