rxn4chemistry/sac-action-extraction rxn4chemistry/sac-action-extraction

  • Stars
    star
    3
  • Rank 3,963,521 (Top 79 %)
  • Language
    Python
  • License
    MIT License
  • Created about 1 year ago
  • Updated 5 months ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
rxn4chemistry/sac-action-extraction
github

rxn4chemistry

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

Extraction of single-atom catalyst synthesis actions with transformers.

More Repositories

1

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
Python
279
star
2

rxn4chemistry

Python wrapper for the IBM RXN for Chemistry API
Python
172
star
3

rxnfp

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
HTML
153
star
4

rxn_yields

Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).
Jupyter Notebook
97
star
5

biocatalysis-model

RXN for biochemical reactions
Python
60
star
6

paragraph2actions

Extraction of action sequences from experimental procedures
Python
36
star
7

rxnaamapper

Reaction SMILES-AA mapping via language modelling
Python
29
star
8

disconnection_aware_retrosynthesis

Python
28
star
9

smiles2actions

Action sequence prediction for arbitrary chemical equations
Python
25
star
10

rxn-chemutils

Chemistry-related Python utilities used in the RXN universe
Python
20
star
11

rxn-ir-to-structure

Predicting molecular structure from Infrared (IR) Spectra
Python
13
star
12

nmr-to-structure

Prediction molecular structure from NMR spectra
Python
11
star
13

rxn-reaction-preprocessing

Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
Python
9
star
14

rxn-utilities

General Python utilities commonly used in the RXN universe
Python
7
star
15

rxn-standardization

Standardizing chemical compounds with language models
Python
7
star
16

rxn_cluster_token_prompt

Code to train high diversity retrosynthesis models with cluster token prompt
Python
5
star
17

multimodal-spectroscopic-dataset

Code for generation and benchmarks of the Multimodal Spectroscopic Dataset
Python
4
star
18

rxn-onmt-models

Training of OpenNMT-based RXN models
Python
2
star
19

rxn-models

Open-source RXN models page
2
star
20

rxn-models-for-polymerization

RXN models for polymerization
1
star
21

rxn-metrics

Metrics for RXN models
Python
1
star