zyu331

zyu331's Stars

• wdndev/llm_interview_note

  主要记录大语言大模型（LLMs） 算法（应用）工程师相关的知识及面试题

  Language:HTML4.4k506

• facebookresearch/crystal-text-llm

  Large language models to generate stable crystals.

  Language:Python8916

• FavioVazquez/ds-cheatsheets

  List of Data Science Cheatsheets to rule the world

  14.8k3.9k

• zyu331/TAXI_MOF

  Flexible MOF model

  Language:Python1

• DDPSE/GT_DataDrivenPSE_Course

  Material for Data Driven Process Systems Engineering Course

  Language:Jupyter Notebook8

• dmlc/dgl

  Python package built to ease deep learning on graph, on top of existing DL frameworks.

  Language:Python13.6k3k

• ulissigroup/amptorch

  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch

  Language:C++6035

• SPARC-X/SPARC

  Simulation Package for Ab-initio Real-space Calculations

  Language:C7338

• ruihwang/MOF-CGCNN

  We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two major modifications were made to the original CGCNN algorithm.The new pooling method mainly depends on the SBUs to describe the local chemical environment around the metal sites. Considering certain adsorbates dominated by cage window sites, we incorporated certain intrinsic structural features, e.g., PLD, LPD, φ, and AV, to the CGCNN algorithm.

  Language:Python163

• ray38/ElectroLens

  Language:JavaScript96

• sinkovit/Parallel-concepts

  Illustration of parallel computing concepts such as Amdahl's law and presentation of scaling data

  Language:Jupyter Notebook93

• spotify/luigi

  Luigi is a Python module that helps you build complex pipelines of batch jobs. It handles dependency resolution, workflow management, visualization etc. It also comes with Hadoop support built in.

  Language:Python18k2.4k

• mcs07/PubChemPy

  Python wrapper for the PubChem PUG REST API.

  Language:Python404109

• vgrem/Office365-REST-Python-Client

  Microsoft 365 & Microsoft Graph Library for Python

  Language:Python1.4k339

• FreeOpcUa/opcua-asyncio

  OPC UA library for python >= 3.7

  Language:Python1.2k366

• anirudh-nambiar/make-it-system

  Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis

  Language:Jupyter Notebook173

• aspuru-guzik-group/ChemOS

  Language:Python6214

• snurr-group/mofid

  A system for rapid identification and analysis of metal-organic frameworks

  Language:C++4724

• gusmaogabriels/kinn

  Kinetics-Informed Neural Networks

  Language:Jupyter Notebook75

• lawlite19/MachineLearning_Python

  机器学习算法python实现

  Language:Python7.4k2.4k

• ComPlat/chem_scanner

  Extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files

  Language:Ruby184

• open-reaction-database/ord-data

  Official data repository for the Open Reaction Database

  24561

• nakulrampal/betsi-gui

  BET Surface Identification - a program that fully implements the rouquerol criteria

  Language:Python1311

• Andrew-S-Rosen/mof-adsorbate-initializer

  Python code to initialize adsorbates on MOFs

  Language:Python95

• hjkgrp/molSimplify

  molSimplify code

  Language:Python17549

• emmhald/open_metal_detector

  Language:Python267

• Andrew-S-Rosen/QMOF

  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

  Language:Python13126

• dakarhanek/VASP-infrared-intensities

  A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.

  Language:Shell2313

• ray38/NNSubsampling

  Nearest Neighbour Based Subsampling Algorithm for Uniform Subsampling

  Language:Jupyter Notebook83

• Fung-Lab/MatDeepLearn

  MatDeepLearn, package for graph neural networks in materials chemistry

  Language:Python17744