Yani Guan Homepage

Ph.D. Candidate · Sautet Group · UCLA  |  Research Intern · SES AI Corp

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Los Angeles, CA 90034

Hi, I’m Yani — a Ph.D. candidate in Chemical and Biomolecular Engineering at UCLA, working at the intersection of computational chemistry, machine learning, and agentic AI.

Research Energy Storage Electrochemical Systems LLM & Agentic Workflow
Methods DFT / MD Simulation Machine Learning Agentic AI HPC Workflows
SES AI Corp · Research Intern 2026
  • Workflow & Platform Engineering: build, scale, and automate data-processing pipelines for molecular simulation workflows within the Molecular Universe (MU) platform
  • Advanced Data Analysis: extract structural (RDF, coordination), dynamic (diffusion, ion transport), and thermodynamic properties to guide material discovery
  • HPC Management: end-to-end simulation lifecycle on HPC resources — optimization, troubleshooting, and cross-functional translation of data into engineering insights
UCLA Sautet Group · Ph.D. Research 2022 – present
  • Electrolyte–electrode interface: atomic-scale modeling of electrochemical double-layer structure, capacitance, and solvent organization at the water–solid interface
  • Electrode degradation & aging: mechanistic study of metal dissolution and trace-impurity effects on long-term electrode stability and reaction selectivity
  • AI for science: ChatDFT (LLM + HPC agentic platform) · ChemVisionAgent (multimodal agent for chemistry data extraction)
DP Technology · Algorithm Researcher Intern 2022
  • AI infrastructure: designed and deployed production ML pipelines for neural network potentials; built scalable scientific computing workflows
  • Open-source community: led developer community operations, documentation, and project management for the DeePMD ecosystem
Hebei University of Technology · Undergraduate Research 2018 – 2022
  • Multidisciplinary researcher across multi-scale simulation (DFT-KMC), machine learning for catalysis, and electrochemical experiments — 3 first-author publications
  • Designed and characterized bifunctional electrocatalysts for Li–S and Zn–air batteries

news

Jun 08, 2026 Excited to join SES AI Corp as a Research Intern for six months!
May 29, 2025 Received Dissertation Year Award at UCLA
Oct 07, 2024 Presented my work on Cu dissolution at PRiME 2024 Conference in Honolulu, Hawaii
Aug 18, 2024 Presented my work on Cu dissolution at the ACS Fall 2024 conference in Denver, CO
Sep 01, 2022 Started PhD journey at UCLA

selected publications

2026

  1. Ag Amination
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    Electrochemical Amination of Acetone using Ag as Cathode: Mechanism and Role of Pb Impurities for Hydrogen Transfer
    Yani Guan, Justus Kümper, Angelina Cuomo, and 6 more authors
    Catalysis Science & Technology, 2026
    DOI

2025

  1. EDLC
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    Probing the Electric Double-Layer Capacitance to Understand the Reaction Environment in Conditions of Electrochemical Amination of Acetone
    Yani Guan, Justus Kümper, Simran Kumari, and 6 more authors
    ACS Applied Materials & Interfaces, 2025
    DOI

2024

  1. Cu Dissolution
    Dissolution.png
    Origin of copper dissolution under electrocatalytic reduction conditions involving amines
    Yani Guan, Justus Kümper, Sonja D Mürtz, and 4 more authors
    Chemical Science, 2024
    DOI
  2. DFT-KMC
    First-principles-based kinetic monte carlo model of hydrogen evolution reaction under realistic conditions: solvent, hydrogen coverage and electric field effects
    Yuhong Luo, Yani Guan, Guihua Liu, and 3 more authors
    ACS Catalysis, 2024
    DOI

2022

  1. ML for Catalysis
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    Machine learning in solid heterogeneous catalysis: Recent developments, challenges and perspectives
    Yani Guan, Donovan Chaffart, Guihua Liu, and 5 more authors
    Chemical Engineering Science, 2022
    DOI
  2. Li-S Battery
    Ordered macroporous V-doped ZnO framework impregnated with microporous carbon nanocages as multifunctional sulfur reservoir in lithium-sulfur batteries
    Ximeng Zhao, Yani Guan, Xiaohang Du, and 3 more authors
    Chemical Engineering Journal, 2022
    DOI

2021

  1. CO2 DFT
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    Insights on the catalytic active site for CO2 reduction on copper-based catalyst: a DFT study
    Yani Guan, Wei Suo, Zisheng Zhang, and 3 more authors
    Molecular Catalysis, 2021
    DOI
  2. Zn-Air Battery
    A macroporous titanium oxynitride-supported bifunctional oxygen electrocatalyst for zinc–air batteries
    Weixing Niu, Yani Guan, Yuhong Luo, and 2 more authors
    Catalysis Science & Technology, 2021
    DOI

2019

  1. Bifunc. Catalyst
    cobalt_nitride.jpeg
    Surface-engineered cobalt nitride composite as efficient bifunctional oxygen electrocatalyst
    Yani Guan, Guihua Liu, Jingde Li, and 2 more authors
    Nanotechnology, 2019
    DOI