Haoxiang Yin

Haoxiang Yin

Incoming PhD Student, HKUST · Spring 2027

I am an incoming PhD student at the Hong Kong University of Science and Technology (HKUST), joining Prof. Lixue Cheng’s AI4PhysSci Lab in Spring 2027. I previously worked in the lab as a Research Assistant.

My research focuses on electrolyte design and electrode–electrolyte interfaces, combining molecular simulations, high-throughput screening, and machine learning. I am also interested in physics-informed AI for materials discovery.

🔥 News

📝 Publications

Journal Articles

CC
Thiophanate-methyl regulates lithium solvation through hydrogen bonding and promotes an anion-derived SEI

A bifunctional supramolecular modulator regulating solvation and interfacial chemistry for stable lithium metal batteries

Zhi Wang, Hao-Xiang Yin, Guo-Rui Zhu, Gang Wu

Chemical Communications (2026), published online 20 August 2026

  • Identified thiophanate-methyl (TM) as a bifunctional additive that regulates Li⁺ solvation through hydrogen bonding with anions and promotes an anion-derived solid electrolyte interphase (SEI).
  • Performed all theoretical calculations and molecular dynamics (MD) simulations and contributed to the analysis and mechanistic discussions, linking molecular interactions to improved lithium metal battery stability.
JEC
Journal of Energy Chemistry paper

Weakly solvated functional additive-mediated rapid intra-phase and cross-interface Na⁺ transport kinetics to enable fast-charging and long-life sodium metal batteries

Hao-Xiang Yin, Guo-Rui Zhu, Ying-Ying Zhang, Zhi Wang, Xiu-Li Wang, Gang Wu

Journal of Energy Chemistry 117 (2026) 622–634

  • Proposed a weakly solvated functional additive (DMTFOS) strategy that synchronizes bulk-electrolyte transport, SEI migration, and interfacial desolvation in sodium metal batteries.
  • Revealed that DMTFOS weakens Na⁺ solvation and promotes a robust NaF/Na₂O-rich SEI, reducing key kinetic barriers and enabling Na₃V₂(PO₄)₃ full cells paired with Na metal to retain ~100% capacity after 1000 cycles at 1 C and 81.5% capacity after 2000 cycles at 8 C.
Small
Small paper

Multipaths Li⁺ Migration and In Situ Interfacial Alloying of Composite Solid‑State Electrolyte Enables High‑Performance All‑Solid‑State Lithium Metal Batteries

Ying‑Ying Zhang, Xin‑Rui Xiao, Hao‑Xiang Yin, Qing‑Song Liu, Xiu‑Li Wang, Guo‑Rui Zhu, Gang Wu, Yu‑Zhong Wang

Small 22 (2026), e09107

  • Introduced porous BiF₃ fillers into poly(ethylene oxide) (PEO)-based solid electrolytes to facilitate Li⁺ transport and form a protective interphase containing LiF and lithium–bismuth alloys.
  • Performed all theoretical calculations and MD simulations to investigate ion binding and Li⁺ diffusion, and contributed to the analysis and mechanistic discussions.

Preprint

ResearchClawBench: A Benchmark for End-to-End Autonomous Scientific Research

Wanghan Xu, Shuo Li, Tianlin Ye, Qinglong Cao, Yixin Chen, Hengjian Gao, Yiheng Wang, Qi Li, Kun Li, Sheng Xu, Shengdu Chai, Fangchen Yu, Xiangyu Zhao, Zhangrui Zhao, Weijie Ma, Zijie Guo, Haoyu Zhou, Haoxiang Yin, Lixue Cheng, Chaofan Hu, Haoxuan Li, Lu Mi, et al.

arXiv:2606.07591 (2026)

  • Introduces ResearchClawBench, a benchmark for evaluating end-to-end autonomous scientific research across 40 tasks from 10 scientific domains using paper-grounded tasks, hidden target papers, and expert-curated multimodal rubrics.
  • Contributed chemistry-domain support to help align benchmark tasks and evaluation considerations with scientific practice.

🔬 Research Experience

FLEX: LLM-Assisted Discovery of Fluorinated Electrolytes

Lead Researcher · 2025–present · Manuscript in preparation

  • Developed FLEX to identify fluorinated additives for lithium metal batteries, combining literature mining, molecular-space expansion, quantum-chemical descriptors, and LLM-assisted screening.
  • Expanded 822 literature-derived molecules into a 24,327-molecule library through ten stages of generation and PubChem identity checks; assembled a screening pool of 21,131 generated molecules with density functional theory (DFT) descriptors.
  • Completed screening with five LLMs, incorporating preliminary experimental feedback, commercial availability, and blinded expert review to prioritize candidates for further testing.

Supramolecular Regulation of Lithium Battery Electrolytes

Theory and Simulation Lead · Chemical Communications, 2026

  • Performed all theoretical calculations and MD simulations to investigate thiophanate-methyl (TM) as a bifunctional additive in ether-based electrolytes.
  • Analyzed molecular binding, frontier orbitals, and Li⁺ coordination to connect TM–anion hydrogen bonding with changes in solvation and interfacial reduction tendencies.
  • Contributed to data analysis and mechanistic discussions, integrating computational and experimental evidence to explain the formation of a protective SEI enriched in LiF, Li₂S, and Li₃N.

Weakly Solvated Functional Additives for Sodium Batteries

Master’s Research Project, Lead Researcher · 2023–2026 · Journal of Energy Chemistry, first author

  • Proposed DMTFOS as a weakly solvated functional additive to improve Na⁺ transport in the bulk electrolyte, through the SEI, and across the electrode–electrolyte interface.
  • Combined DFT and MD with spectroscopy, electrochemical kinetics, and distribution of relaxation times (DRT) analysis to relate Na⁺ solvation, NaF/Na₂O-rich SEI chemistry, and interfacial stability.
  • Demonstrated long-life Na₃V₂(PO₄)₃ full cells paired with Na metal, retaining ~100% capacity after 1000 cycles at 1 C and 81.5% after 2000 cycles at 8 C.

Ion Transport and Interfacial Stability in Composite Solid Electrolytes

Theory and Simulation Lead · Small, 2026

  • Performed all theoretical calculations and MD simulations for BiF₃-filled PEO composite solid electrolytes for all-solid-state lithium metal batteries.
  • Used DFT to examine Li⁺ and TFSI⁻ binding and MD to quantify Li⁺ diffusion, supporting the role of BiF₃ in promoting salt dissociation and ion transport.
  • Contributed to data analysis and mechanistic discussions, connecting enhanced bulk transport with experimental evidence for a protective interphase containing LiF and lithium–bismuth alloys.

🎖 Honors and Awards

  • AFCONA Social Scholarship, First Prize, 2025–2026.
  • Academic Scholarship, Second Prize, for three consecutive undergraduate years.
  • Outstanding Student Leader, Sichuan University.
  • Outstanding Graduate Student and Excellent Master’s Graduate, Sichuan University.

Service and Leadership

  • Served as Class President at Sichuan University.
  • Managed the laboratory’s micro-FTIR instrument and led the theoretical calculations group.

📖 Education

  • Starting Spring 2027, PhD (incoming), Hong Kong University of Science and Technology. Supervisor: Prof. Lixue Cheng.
  • Sep. 2023 – Jun. 2026, M.S. in Chemistry, Sichuan University, State Key Laboratory of Advanced Polymer Materials. GPA: 3.64/4.0; average: 86.6/100.
  • Sep. 2019 – Jun. 2023, B.S. in Applied Chemistry, Sichuan University. GPA: 3.48/4.0; average: 84.3/100.

💬 Talks

  • 2025.11, Oral presentation at NCEC 2025 (National Chemical Engineering Conference), Shanghai, China – Weakly Solvated Functional Additive Design for Sodium Battery Electrolytes. Photo

💻 Technical Expertise

Languages

  • Mandarin Chinese; English (IELTS 7.0; Listening: 7.5, Reading: 6.5, Speaking: 6.5, Writing: 6.5).

Experimental Chemistry

  • Spectroscopy, materials characterization, cell assembly, electrochemical testing, and data analysis.

Computational Chemistry

  • First-principles calculations with Gaussian and VASP.
  • Molecular dynamics simulations with GROMACS, Materials Studio, and LAMMPS.

Computing & AI

  • Python, Pandas, NumPy, Matplotlib, and LaTeX for scientific computing, visualization, and writing.
  • Machine learning, multi-agent systems, and AI-assisted software development with Codex, Claude Code, and Hermes.

🎯 Hobbies

Road trips and sim racing. I enjoy driving and have completed solo trips around Qinghai–Gansu (~2,000 km, 2023) and Yunnan–Guizhou–Sichuan (2022). I also play Le Mans Ultimate and Assetto Corsa Competizione.

Football and Formula 1. I enjoy playing and watching football, and follow F1—especially Max Verstappen and Charles Leclerc.

Gaming. I play Teamfight Tactics, have reached Master rank on the Chinese server, and have participated in local open qualifiers.