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Xiaorui Dong (xiaoruiDong)

xiaoruiDong

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Company:MIT

Location:Cambridge, MA

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Xiaorui Dong's repositories

RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.

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torsional-diffusion

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

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GeoMol

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ReactionMechanismSimulator.jl

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

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ACS

Automated Conformer Search for Multi-structural Thermo-Kinetic Calculations

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ai-science-training-series

Argonne AI Science Training

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ARC

ARC - Automatic Rate Calculator

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CCG

A framework to Comprehesive Conformer Generator (CCG)

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conformer_generation

A module with expertise in molecular and transition state conformer generation

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custom-hotword-for-aiy-voicekit

Snowboy API for AIY Voice Kit

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easy_rmg_model

Contains some of the scripts and APIs to easily build a model by RMG

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rxntp

RXNTP is a lightweight package for analyzing chemical reaction templates written in Python.

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chemprop

Message Passing Neural Networks for Molecule Property Prediction

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learngit

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MESS_tutorial

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Molssi_workshop

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OAReactDiff

An object-aware diffusion model for generating chemical reactions

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precomplex_generator

The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) based on single-ended reaction path optimization algorithms.

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PyChemkin

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RMG-database

The database of chemical parameters used with Reaction Mechanism Generator

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RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).

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RMG-tools

A toolbox providing several handy functions to facilitate RMG and ARC related jobs

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RMG-website

A Django-powered website for Reaction Mechanism Generator (RMG)

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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).

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SciencePlots

Matplotlib styles for scientific plotting

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scrapy

To learn some basic method of scrapy.

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TDD_Learn

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xyz2mol

Converts an xyz file to an RDKit mol object

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