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allrank

allRank is a framework for training learning-to-rank neural models based on PyTorch.

autode

automated reaction profile generation

books

一些常见的书籍pdf或者视频

ca-mpnn

ca-mpnn_paper

cbe60499

Nonlinear and Stochastic Optimization. https://ndcbe.github.io/CBE60499/

gpdoemd

Design of experiments for model discrimination using Gaussian process surrogate models

idaes-pse

The IDAES Process Systems Engineering Framework

kipet

Development repository for Kipet.

nd-pyomo-cookbook

A repository of Pyomo examples.

pml-book

"Probabilistic Machine Learning" - a book series by Kevin Murphy

pygsm

Thermal and photochemical reaction path optimization and discovery

pytorch-examples

train models in pytorch, Learn to Rank, Collaborative Filter, Heterogeneous Treatment Effect, Uplift Modeling, etc

ramt

This is a collection of some useful tools for reaction atom mapping

rdmc

An RDKit Wrapper for molecule and conformer operation

rdradical

An RDKit Wrapper for Handling Radical Reaction Template Extraction and Application

reactnetgen

Chemical Reaction Network Generator

reactord

reactranker

A Learning to Rank Package for Ranking Chemical Reactions

renview

The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifying dominant reaction pathways and mechanism reduction.

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).

rxnuncertainty_paper

salib

Sensitivity Analysis Library in Python. Contains Sobol, Morris, FAST, and other methods.

scienceplots

Matplotlib styles for scientific plotting

tchelper

TCHelper is to provide some useful tools to calculate thermodynamic properties of gas-phase molecules.

transferlearning-tutorial

《迁移学习简明手册》LaTex源码