Research

Research Interests

Machine Learning-Driven Materials Discovery for Energy and Biomedical Applications

  • Design of Active Learning Workflow and Algorithm
  • Programming and Analyzing Machine Learning Models
  • Training Dataset Generation by Experimentation and Theoretical Calculation
  • Materials Synthesis, Structural and Electrochemical Characterizations
  • Machine Learning Model Training and Screening
  • Statistical Analysis for Model Predictions
  • Experimental Validation of the Best-Performing Materials Predicted by Machine Learning
  • Applications in Catalysis, Batteries, Biomedicine, and Beyond!

Research Expertise

Machine Learning-Driven Materials Discovery

  • Design of Closed-loop Protocol and Active Learning Strategy
  • Programming Deep Learning Models (Graph Neural Networks, Computer Vision, Natural Language Processing)
  • Programming and Analyzing Models (Bayesian Optimization, Model Uncertainty Quantification)
  • Generation of Model Training Datasets via Own Experimentation
  • Explainable Artificial Intelligence (Shapley Additive Explanations, Feature Importance Analysis)
  • Visualization of Exploring Chemical Spaces (t-distributed Stochastic Neighbor Embedding)

Synthesis of Inorganic Functional Materials

  • Synthesis of Inorganic Bulk/Nanomaterials (Sol-Gel, Solid-State, Wet Impregnation, Hydrothermal, Heat-Up)
  • Synthesis of Metal Oxides (High-Entropy Oxides, Multi-Metallic Perovskite, Spinel, and Rutile Oxides)
  • Synthesis of Metal Halides (Lithium Metal Halides)
  • Synthesis of Metal Alloys (Platinum-Group-Metal Alloys, High-Entropy Alloys)
  • Synthesis of Single-Atom Catalysts (M−N−C Materials, Single-Atom Catalysts on Oxides)
  • Synthesis of Metal-Organic-Frameworks
  • Controlling Defect of Nanomaterials (Metal Oxides, M−N−C Materials)
  • Surface and Bulk Modification of Nanomaterials (Facet Control, Composition and Phase Tuning)

Structural Characterization of Nanomaterials

  • Analyzing Geometric and Electronic Structure of Nanomaterials
  • Discovering Structure-Property Relationships using Machine Learning and Statistics
  • Synchrotron-based X-ray Characterization Techniques

Electrochemical Characterization of Nanomaterials

  • Catalytic Performance Measurements for Electrochemical Reactions (Activity, Stability)
  • Setting-Up Half-Cell and Single-Cell Devices
  • Analysis of Material Structure Changes Before and After Reactions

Applications of Nanomaterials in Energy Applications

  • Electrochemical and Photochemical Catalysis (Oxygen Evolution, Hydrogen Evolution, Oxygen Reduction, CO2 Reduction)
  • Batteries (Electrolytes for All-Solid-State Batteries, Cathode Materials for Lithium-Ion and Sodium-Ion Batteries, Anode-Free Batteries)
  • Biomedicine (mRNA Delivery using Nanoparticles)

Technical Skills (Self-Operating)

Machine Learning

  • Design of Materials Discovery Protocols
  • Python Programming (Keras, PyTorch)
  • Model Construction and Analysis (Graph Neural Network, Convolutional Neural Network, Recurrent Neural Network, Reinforcement Learning, Random Forest, Gaussian)
  • Text Mining (Natural Language Processing, Term Frequency-Inverse Document Frequency)
  • Explainable Chatbot Development (GPT-4.1, FAISS)

Synthesis and Structural Characterization

  • Various Techniques for Inorganic Functional Materials Synthesis (Sol-Gel, Solid-State, Wet Impregnation, Hydrothermal, Heat-Up Process)
  • Air-free Schlenk Techniques for Inorganic Functional Materials Synthesis
  • Glove Box Techniques for Inorganic Functional Materials Synthesis
  • Ball Milling Techniques for Inorganic Functional Materials Synthesis
  • Transmission Electron Microscope (JEOL JEM-2020, JEM-2100)
  • Synchrotron X-ray Absorption Spectroscopy
  • UV-Vis Spectrophotometer
  • BET analysis (Micromeritics)
  • X-ray Photoelectron Spectroscopy
  • Powder X-Ray Diffraction (Rigaku D/Max-3C)

Electrochemical Characterization

  • Setting-Up Devices (PGSTAT302N)
  • Catalyst Ink Preparation and Electrolyte Purification
  • Catalytic Activity and Stability Measurements (Oxygen Evolution, Hydrogen Evolution, Oxygen Reduction)
  • Conductivity Measurements (Electrolytes for All-Solid-State Batteries)