senppoa Goto Github PK
Name: Tang Kun
Type: User
Name: Tang Kun
Type: User
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
AaronTools documentation
Python tools for automating routine tasks encountered when running quantum chemistry computations.
AIPES is a library that combines the subroutines provided by the atomic simulation environment (ASE), such as the dimer method, nudged elastic band (NEB), molecular dynamics (MD), and global optimization (GO), with machine learning techniques. The key idea is to predict the potential energy surface (PES) with machine learning based calculator train
A tool for retrosynthetic planning
Generation of visualization dashboards for reaction networks in AutoMeKin, including networks, energies, molecular models and profiles, based in Bokeh
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
Amons-based quantum machine learning for quantum chemistry
Automated reaction discovery and dataset generation with the growing string method
Code for performing adversarial attacks on atomistic systems using NN potentials
automated reaction profile generation
autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
Automated discovery of reaction Mechanisms and Kinetics
Paper list for equivariant neural network
An optimizer for quantum chemical calculation including artificial force induced reaction method
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
CGRs, molecules and reactions manipulation
Message Passing Neural Networks for Molecule Property Prediction
A Python tool for local chemical space exploration of any structure based on their 3D geometry
A collection of frequency scale factors from various sources.
A Benchmark Implementation of COSMO-SAC
公众号推送备份
Δ-QML for medicinal chemistry
A library for graph deep learning research
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.