catalystforyou
PhD student in CCME, Peking University Interested in retrosynthesis planning, or any other cool stuffs in AI&Chemistry.
Pinned Repositories
aizynthfinder
A tool for retrosynthetic planning
aizynthtrain
Tools to train synthesis prediction models
bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
copolymer_activity
LM_in_Chemistry
A draft for PhysChem Seminar.
MSDS_extractor
Reaxtica_
Retro-BLEU
Retro-BLEU is designed to assess the quality of generated retrosynthesis routes.
RetroRanker
RetroRanker, a ranking model built upon the graph neural network to mitigate the frequency bias in predictions of existing retrosynthesis models through re-ranking.
SimpRetro
catalystforyou's Repositories
catalystforyou/RetroRanker
RetroRanker, a ranking model built upon the graph neural network to mitigate the frequency bias in predictions of existing retrosynthesis models through re-ranking.
catalystforyou/LM_in_Chemistry
A draft for PhysChem Seminar.
catalystforyou/MSDS_extractor
catalystforyou/Retro-BLEU
Retro-BLEU is designed to assess the quality of generated retrosynthesis routes.
catalystforyou/SimpRetro
catalystforyou/aizynthfinder
A tool for retrosynthetic planning
catalystforyou/aizynthtrain
Tools to train synthesis prediction models
catalystforyou/bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
catalystforyou/copolymer_activity
catalystforyou/Reaxtica_
catalystforyou/Sterimol
Calculate Sterimol Parameters from Sructure Input/Output Files
catalystforyou/template_TS_generation