Bin-Cao
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Bgolearn Public archive
[Materials & Design 2024] A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning
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XQueryer Public
An integrated software-hardware smart system for material synthesis, characterization, crystal structure analysis, and visualization.
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m3gnet Public
Forked from materialsvirtuallab/m3gnetMaterials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
Python BSD 3-Clause "New" or "Revised" License UpdatedMar 3, 2025 -
AIRS Public
Forked from divelab/AIRSArtificial Intelligence Research for Science (AIRS)
Python GNU General Public License v3.0 UpdatedMar 1, 2025 -
SimXRD Public
[ICLR 2025] SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystalline Symmetry Classification Benchmark
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ShapEV Public
A package for searching equivalent values based on joined SHAP values
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notetaker Public
The software helps manage literature notes in Markdown files
3 UpdatedDec 30, 2024 -
WPEM Public
A X-ray Diffraction Refinement Software
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TCGPR Public
[NpjCM2023 ; Small 2024] Machine Learning Algorithm : outlier identifying, feature selection
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PDFgenerator Public
A toolkit for generating Powder Diffraction File (PDF) from Crystallographic Information File (CIF)
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MultiBgolearn Public
Multi-Objective Bayesian Global Optimization for materials design
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TCLRmodel Public archive
[JMI, 2022] TCLR is a tree model for distinguish the mechanisms of data | document https://tclr.netlify.app/
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TrAdaboost Public archive
[An Introduction to Materials Informatics, Prof. Zhang Tong-yi] The transfer learning code for understanding and teaching : Boosting for transfer learning with single / multiple source(s)
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CrystalXRD Public
an illustration that depicts the management of a crystal database
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PyXtal Public
Forked from MaterSim/PyXtalA code to generate atomic structure with symmetry
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pyscf Public
Forked from pyscf/pyscfPython module for quantum chemistry
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MPhil_SHU Public
Data illustrated in my dissertation (2023) / Shanghai University / MPhil
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KMMTransferRegressor Public
A library of transfer learning regression algorithms based on kernel mean matching for Instance transfer learning
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julia Public
Forked from JuliaLang/juliaThe Julia Programming Language
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ScikitLearn.jl Public
Forked from cstjean/ScikitLearn.jlJulia implementation of the scikit-learn API https://cstjean.github.io/ScikitLearn.jl/dev/
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Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
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Quantum-Espresso-Tutorial-2019-Projects Public
Forked from quantumNerd/Quantum-Espresso-Tutorial-2019-Projectssome useful documents