jiangxiaoqin Goto Github PK

aizynthfinder

A tool for retrosynthetic planning

aizynthtrain

Tools to train synthesis prediction models

asreview

Active learning for systematic reviews

autosynroute

charlenetheanalyst

chempred_revision

Code for the revision of Fernando's paper

deepqa

My tensorflow implementation of "A neural conversational model", a Deep learning based chatbot

disconnection_aware_retrosynthesis

graphretro

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)

hackerrank

Here is the Code from the HackerRank Problems I solve

introducing-python

An introduction to Python

localretro

Retrosynthesis Prediction by Learning the Local Chemical Reactivity with Nonlocal Attention

moleculartransformer

multistepretrosynthesisttl

Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

numba

NumPy aware dynamic Python compiler using LLVM

openai-cookbook

Examples and guides for using the OpenAI API

opennmt-py

RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch

portfolioprojects

prediction_api

AMiner Prediction API is a toolkit for science data prediction, such as scholar portrait property prediction.

reaction_condition_recommendation

Code for training machine learning model for reaction condition prediction

reaction_prediction_seq2seq

reaction_utils

Utilities for working with datasets of chemical reactions, reaction templates and template extraction.

retrek

ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge

retrosynthesis-reaction-pathway

A web application to display the retrosynthetic reaction pathway using FLASK

retrotemp

Retrosynthesis by template prediction (a la Segler and Waller)

rexgen_direct

Template-free prediction of organic reaction outcomes

rxn-onmt-models

Training of OpenNMT-based RXN models

rxn_cluster_token_prompt

Code to train high diversity retrosynthesis models with cluster token prompt

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).

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).