I am Cao Bin, a graduate of Beijing University of Chemical Technology, and currently pursuing research at Hong Kong University of Science and Technology (Guangzhou) under the supervision of Prof. ZHANG Tongyi. My research is centered on AI-driven computational materials science, particularly focusing on crystal structure analysis, generation, and Bayesian optimization. As an advocate of open science, I am dedicated to promoting transparency and accessibility in research.
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- Developing physics-informed machine learning algorithms
- Refining spectroscopy methods and X-ray diffraction patterns
- Exploring coupled scattering phenomena in X-ray and crystals
- Investigating crystal electronic structures
| Category | Tool Name | Description | Link |
|---|---|---|---|
| Spectrography | CrystalXRD | Crystal database | CrystalXRD |
| SimXRD | High-fidelity XRD database | SimXRD | |
| CPICANN | Structure identification from XRD | CPICANN | |
| Xqueryer | Structure analysis system for XRD | Xqueryer | |
| WPEM | XRD structure refinement | WPEM | |
| PDFgenerator | generating Powder Diffraction File from CIF | PDFgenerator | |
| PyArpes | Angle-resolved photoemission spectroscopy post-processing | PyArpes | |
| AngleCalculator | Calculates the angle between two lattice vectors or lattice planes for any crystal sysyems | AngleCalculator | |
| Crystallography | CGWGAN | Crystal generation | CGWGAN |
| ASUGNN | Crystal property prediction | ASUGNN | |
| exQE | toolkit package of Quantum ESPRESSO | exQE | |
| Materials Optimization and Design | Bgolearn | Bayesian global optimization | Bgolearn |
| MultiBgolearn | Multi-Objective Bayesian Global Optimization | MultiBgolearn | |
| BgoFace | User interface of the Bgolearn platform | BgoFace | |
| MLMD | Ensemble platform for machine learning | MLMD | |
| TrAdaboost | Transfer learning toolkit | TrAdaboost | |
| TCLR | Tool to distinguish mechanisms in data | TCLR | |
| TCGPR | Machine learning algorithms for outlier identification and feature selection | TCGPR | |
| ShapEV | Searching equivalent values based on joined SHAP values | ShapEV |