Pinned Repositories
ASKCOS
awesome-graph-classification
A collection of important graph embedding, classification and representation learning papers with implementations.
bayesian_retro
A bayesian retrosynthesis algorithm
CASP-and-dataset-performance
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
CH485---Artificial-Intelligence-and-Chemistry
CH485 - Artificial Intelligence and Chemistry
CompoundScripts
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
CompRet
CompRet: a comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration
DP4-AI
Python workflow for DP4 analysis of organic molecules
extract_reaction_template
Graph-neural-networks
XPsiLone's Repositories
XPsiLone/ASKCOS
XPsiLone/awesome-graph-classification
A collection of important graph embedding, classification and representation learning papers with implementations.
XPsiLone/bayesian_retro
A bayesian retrosynthesis algorithm
XPsiLone/CASP-and-dataset-performance
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
XPsiLone/CH485---Artificial-Intelligence-and-Chemistry
CH485 - Artificial Intelligence and Chemistry
XPsiLone/CompoundScripts
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
XPsiLone/CompRet
CompRet: a comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration
XPsiLone/DP4-AI
Python workflow for DP4 analysis of organic molecules
XPsiLone/extract_reaction_template
XPsiLone/Graph-neural-networks
XPsiLone/graph-neural-networks-1
Graph Neural Networks for Quantum Chemistry
XPsiLone/iclr19-graph2graph
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)
XPsiLone/jekyll-TeXt-theme
💎 🐳 A super customizable Jekyll theme for personal site, team site, blog, project, documentation, etc.
XPsiLone/MolecularTransformer
XPsiLone/mzlogin.github.io
Jekyll Themes / GitHub Pages 博客模板 / A template repository for Jekyll based blog
XPsiLone/nips17-rexgen
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
XPsiLone/ochem_predict_nn
XPsiLone/PyQuiver
kinetic isotope effect prediction with Gaussian
XPsiLone/retrosynthesis
Applying deep neural networks for retrosynthesis tasks
XPsiLone/Retrosynthesis-Prediction
Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation
XPsiLone/retrosynthesis_planner
Retrosynthesis planner
XPsiLone/Retrosynthetic-Reaction-Prediction-Merck-2019
Some preliminary work of the "Merck" Cup reverse synthetic reaction Prediction Competition
XPsiLone/retrotemp
Retrosynthesis by template prediction (a la Segler and Waller)
XPsiLone/RL-Adventure
Pytorch Implementation of DQN / DDQN / Prioritized replay/ noisy networks/ distributional values/ Rainbow/ hierarchical RL
XPsiLone/rxno
Name Reaction Ontology
XPsiLone/transferlearning
Everything about Transfer Learning and Domain Adaptation--迁移学习
XPsiLone/xtb
Semiempirical Extended Tight-Binding Program Package